scholarly journals Tris(pyrrolidin-1-yl)carbenium tri-μ-iodido-bis[triiodidobismuthate(III)]

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Georg Knobloch ◽  
Stefan Saur ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Rotation Axis ◽  
Asymmetric Unit ◽  
Charge Delocalization ◽  
Iodide Ions ◽  
Bond Lengths ◽  
Distorted Octahedral ◽  
Methylene Groups ◽  
Bond Character

The asymmetric unit of the title compound, 3(C13H24N3)+[Bi2I9]3−, comprises two cations and one half of a [Bi2I9]3−ion. The C—N bond lengths of the CN3units in both cations range from 1.336 (3) to 1.364 (5) Å, indicating partial double-bond character pointing towards charge delocalization within the NCN planes. All five-membered rings adopt an envelope conformation with the C atoms as the flap. One of the pyrrolidine rings (cation I) is disordered over two alternative envelope conformations. Two sets of positions were found for two of the methylene groups with an occupancy ratio of 0.757 (10):0.243 (10). The second disordered pyrrolidine moiety (cation II) is disordered around a twofold rotation axis and exhibits two half-occupied symmetry equivalent counterparts. The two BiIIIions are coordinated by six iodide ions in a distorted octahedral manner, with the Bi–I bond lengths ranging from 2.9544 (2) to 3.2414 (2) Å. Two [BiI6]3−octahedra are fused together through face-sharing, forming a dinuclear [Bi2I9]3−unit. The bond lengths of bismuth to the terminal iodides [2.9544 (2)–2.9889 (2) Å] are shorter than the bridging ones [3.1450 (2)–3.2414 (2) Å].

scholarly journals Tris(N,N,N′,N′,N′′,N′′-hexaethylguanidinium) dodecaiodidotribismuthate(III)

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Georg Knobloch ◽  
Stefan Saur ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Charge Delocalization ◽  
Double Bond Character ◽  
Iodide Ions ◽  
Bond Lengths ◽  
Compound C ◽  
Bond Character

The asymmetric unit of title compound, (C13H30N3)3[Bi3I12], comprises one cation and two independent (1/6) fragments of the [Bi3I12]3−ions. The C—N bond lengths in the guanidinium ion range from 1.340 (4) to 1.345 (4) Å, indicating partial double-bond character pointing towards charge delocalization within the NCN planes. The BiIIIions are distorted octahedrally coordinated by six iodide ions, with Bi—I bond lengths ranging from 2.9206 (3) to 3.3507 (3) Å. Three [BiI6]3−octahedra are fused together through face-sharing, forming a trinuclear [Bi3I12]3−unit.

scholarly journals N,N,N′,N′,N′′,N′′-Hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Ralf Kress ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Negative Charge ◽  
Asymmetric Unit ◽  
Orientational Disorder ◽  
Charge Delocalization ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Bond Character

The asymmetric unit of the title salt, C7H18N3+·C7HN4−, comprises one cation and one anion. TheN,N,N′,N′,N′′,N′′-hexamethylguanidinium ion shows orientational disorder and two sets of N- and C-atom positions were found, with an occupancy ratio of 0.535 (3):0.465 (3). The C—N bond lengths in the guanidinium ion range from 1.339 (16) to 1.35 (2) Å, indicating partial double-bond character pointing towards charge delocalization within the NCN planes. The negative charge in the 1,1,3,3-tetracyanoprop-2-en-1-ide ion is delocalized within the CCC planes with the C—C bonds ranging in length from 1.379 (3) to 1.427 (3) Å, also indicating partial double-bond character.

2,5-Dibromopyridinium hexabromidostannate(IV)

2007 ◽  
Vol 63 (3) ◽  
pp. m892-m894 ◽  
Author(s):  
Basem Fares Ali ◽  
Rawhi Al-Far
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Distorted Octahedral

The asymmetric unit of the title compound, (C5H4Br2N)2[SnBr6], contains one cation and one half-anion. The anion exhibits a distorted octahedral arrangement about the Sn atom, which lies on a crystallographic twofold rotation axis. In the crystal structure, intermolecular hydrogen bonds and short Br...Br interactions cause the formation of a supramolecular architecture, in which they may be effective in the stabilization of the structure.

scholarly journals Tris(3-chloropentane-2,4-dionato-κ2 O,O′)iron(III)

2012 ◽  
Vol 68 (6) ◽  
pp. m807-m807
Author(s):  
Franc Perdih
Keyword(s):  
Title Compound ◽  
Rotation Axis ◽  
Distorted Octahedral Environment ◽  
Bond Lengths ◽  
Octahedral Environment ◽  
Distorted Octahedral

In the title compound, [Fe(C5H6ClO2)3], the FeIII cation is situated on a twofold rotation axis and is coordinated by six O atoms from three 3-chloropentane-2,4-dionate ligands in a slightly distorted octahedral environment. Fe—O bond lengths are in the range 1.9818 (18)–1.9957 (18) Å. The trans O—Fe—O angles are 169.06 (13) and 171.54 (8)°, whereas the corresponding cis angles are in the range 84.81 (10)–100.68 (12)°. In the crystal, molecules are linked via C—H...Cl interactions.

scholarly journals A neutral cubane with a ZnII4O4core: tetrabenzoatotetrakis(μ3-hydroxydi-2-pyridylmethanolato)tetrazinc(II)–acetone–methanol (1/2/1)

2009 ◽  
Vol 65 (6) ◽  
pp. m658-m659 ◽  
Author(s):  
Dong Hoon Shin ◽  
Sim-Hee Han ◽  
Pan-Gi Kim ◽  
Cheal Kim ◽  
Youngmee Kim
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Solvent Molecule ◽  
Asymmetric Unit ◽  
Distorted Octahedral Environment ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Type Bond

In the title compound, [Zn4(C11H9N2O2)4(C7H5O2)4]·2(CH3)2CO·CH3OH, the tetranuclear molecule lies on a fourfold inversion axis. ZnIIions and μ3-O atoms in the cubane core occupy alternating vertices, forming two interpenetrating tetrahedra. Each ZnIIion is further coordinated by two N atoms from two different (py)2C(OH)O ligands (py is pyridyl) and one O atom from a monodentate benzoate ligand, forming a distorted octahedral environment. The (py)2C(OH)O ligand acts in an η1:η3:η1:μ3manner, forming two five-membered ZnNCCO chelating rings with two different ZnIIatoms sharing a common C—O bond, and an alkoxide-type bond to a third ZnIIion. There are four symmetry-related intramolecular O—H...O hydrogen bonds between the two types of ligands. In the asymmetric unit, there is a half-occupancy acetone solvent molecule and a half-occupancy methanol solvent molecule that lies on a twofold rotation axis.

scholarly journals N,N,N′,N′-Tetramethyl-N′′-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone disolvate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Two Dimensional ◽  
Single Bond ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Phenyl Rings ◽  
Solvent Molecules ◽  
Bond Character

The asymmetric unit of the title solvated salt, C10H26N42+·2C24H20B−·2C3H6O, comprises one cation, two tetraphenylborate ions and two acetone solvent molecules. The N and methyl C atoms of the terminal trimethylammonium group are disordered over two sets of sites, with a refined occupancy ratio of 0.846 (3):0.154 (3). The C—N bond lengths in the central C3N unit of the guanidinium ion range between 1.3308 (16) and 1.3508 (16) Å, indicating a degree of double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The C—N bond lengths in the terminal trimethylammonium group have values close to that of a typical single bond, and the second positive charge is localized there. In the crystal, the guanidinium ion is connected by N—H...O and C—H...O hydrogen bonds with the acetone molecules. C—H...π interactions are present between the guanidinium H atoms and the phenyl rings of the tetraphenylborate ions, leading to the formation of a two-dimensional supramolecular pattern along thebcplane.

scholarly journals Redetermination of bis(acetylacetonato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)manganese(II)

2013 ◽  
Vol 69 (11) ◽  
pp. m620-m620
Author(s):  
Stefan Suckert ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Rotation Axis ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Image Plate ◽  
Phenanthroline Ligand

In the crystal structure of the title compound, [Mn(C5H7O2)2(C12H8N2)], the Mn2+cation is coordinated by one bidentate 1,10-phenanthroline ligand and two acetylacetonate anions within a slightly distorted N2O4octahedron. The asymmetric unit consists of one Mn2+cation situated on a twofold rotation axis, one half of a 1,10-phenanthroline ligand and one acetylacetonate anion. In comparison with the previous determination based on visually estimated intensities recorded on precession photographs, the current redetermination with image-plate data reveals bond lengths and angles with much higher precision.

scholarly journals Crystal structure of 2-bromo-3-dimethylamino-N,N,N′,N′,4-pentamethyl-4-(trimethylsilyloxy)pent-2-eneamidinium bromide

2015 ◽  
Vol 71 (12) ◽  
pp. o1061-o1062
Author(s):  
Ioannis Tiritiris ◽  
Ralf Kress ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Bond Length ◽  
Single Bond ◽  
Charge Delocalization ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Bromide Ions ◽  
Bond Character

The reaction of the orthoamide 1,1,1-tris(dimethylamino)-4-methyl-4-(trimethylsilyloxy)pent-2-yne with bromine in benzene, yields the title salt, C15H33BrN3OSi+·Br−. The C—N bond lengths in the amidinium unit are 1.319 (6) and 1.333 (6) Å, indicating double-bond character, pointing towards charge delocalization within the NCN plane. The C—Br bond length of 1.926 (5) Å is characteristic for a C—Br single bond. Additionally, there is a bromine–bromine interaction [3.229 (3) Å] present involving the anion and cation. In the crystal, weak C—H...Br interactions between the methyl H atoms of the cation and the bromide ions are present.

scholarly journals Dicarbonyl(η5-cyclopentadienyl)(hexamethylenetetramine-κN1)iron(II) tetrafluoridoborate

2012 ◽  
Vol 68 (8) ◽  
pp. m1077-m1077
Author(s):  
Cyprian M. M'thiruaine ◽  
Holger B. Friedrich ◽  
Bernard Omondi
Keyword(s):  
Title Compound ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Asymmetric Unit ◽  
Apical Position ◽  
Bond Lengths ◽  
Coordination Sites ◽  
Cyclopentadienyl Ligand ◽  
Distorted Octahedral

In the structure of the title compound, [Fe(C5H5)(C6H12N4)(CO)2]BF4, the arrangement around the FeIIatom corresponds to that of a three-legged piano stool. The cyclopentadienyl ligand occupies three coordination sites of the apical position in a η5fashion, while two CO ligands and one N atom of the hexamethylenetetramine ligand occupy the remaining coordination sites to complete a distorted octahedral geometry. The asymmetric unit consists of two sets of crystallographically independent cations and anions with the r.m.s. deviations of the overlay of non-H atoms of each pair being 0.081 and 0.120 Å, respectively. The Fe—N bond lengths are 2.0459 (15) and 2.0490 (14) Å, while the Fe—Cp(centroid) distances are 1.7257 (3) and 1.7246 (3) Å. One of the anions displays disorder, with the F atoms having occupancies of 0.58 (4) and 0.42 (4).

scholarly journals 3-Methyl-4,5-dihydrooxazolium tetraphenylborate

2014 ◽  
Vol 70 (3) ◽  
pp. o325-o325
Author(s):  
Ioannis Tiritiris ◽  
Stefan Saur ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Bond Length ◽  
Phenyl Ring ◽  
Single Bond ◽  
Charge Delocalization ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Bond Character

In the cation of the title salt, C4H8NO+·C24H20B−, the C—N bond lengths are 1.272 (2), 1.4557 (19) and 1.4638 (19) Å, indicating double- and single-bond character, respectively. The C—O bond length of 1.3098 (19) Å shows that double-bond character and charge delocalization occurs within the NCO plane of the cation. In the crystal, a C—H...π interaction is present between the methylene H atom of the cation and one phenyl ring of the tetraphenylborate ion. The latter forms an aromatic pocket in which the cation is embedded.

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