scholarly journals The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH)

2005 ◽  
Vol 61 (4) ◽  
pp. 449-454 ◽  
Author(s):  
Pamela A. McGregor ◽  
David R. Allan ◽  
Simon Parsons ◽  
Colin R. Pulham
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
Structural Behaviour ◽  
Coordination Environment ◽  
X Ray ◽  
Alkyl Groups ◽  
Graph Set ◽  
Packing Arrangement

The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH) have been determined using single-crystal X-ray diffraction techniques. At temperatures below 220 K, cyclobutanol crystallizes in the Aba2 space group (Z′ =  2) and its crystal structure is composed of pseudo-threefold hydrogen-bonded molecular catemers [assigned as C_2^2(4) in graph-set notation], which lie parallel to the crystallographic a axis. At a pressure of 1.3 GPa, the crystal symmetry changes to Pna21 (Z′  =  1) and the molecular catemers [expressed as C(2) in graph-set notation] adopt a pseudo-twofold arrangement. This structural behaviour is in agreement with our previous observations for phenol and its halogenated derivatives 2-chlorophenol and 4-fluorophenol, where pressure was found to favour a molecular packing more closely associated with small alkyl groups rather than that of relatively bulky alkyl groups. In addition, an examination of the molecular coordination environment in the low-temperature and high-pressure structures of cyclobutanol reveals that the change in structure on application of pressure appears to be driven by the molecules assuming a packing arrangement which more closely resembles that adopted in hard-sphere structures.

Low-temperature and high-pressure structural behaviour of NaBi(MoO4)2—an X-ray diffraction study

2005 ◽  
Vol 178 (7) ◽  
pp. 2218-2224 ◽  
Author(s):  
A. Waśkowska ◽  
L. Gerward ◽  
J. Staun Olsen ◽  
M. Mączka ◽  
T. Lis ◽  
...  
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
Structural Behaviour ◽  
X Ray

Structure of russellite (Bi2WO6): origin of ferroelectricity and the effect of the stereoactive lone electron pair on the structure

2018 ◽  
Vol 74 (3) ◽  
pp. 295-303 ◽  
Author(s):  
Hiroki Okudera ◽  
Yuka Sakai ◽  
Kentaro Yamagata ◽  
Hiroaki Takeda
Keyword(s):  
Low Temperature ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Lone Pair ◽  
Orthorhombic Phase ◽  
Electrostatic Charge ◽  
X Ray Diffraction ◽  
Coordination Environment ◽  
X Ray ◽  
Powder Neutron Diffraction

The structure of the low-temperature polar (orthorhombic) phase of russellite (Bi2WO6) was examined on artificial specimens with precise single-crystal X-ray diffraction experiments. The final atomic arrangement thus obtained was identical to that reported by Knight [Miner. Mag. (1992), 56, 399–409] with powder neutron diffraction. The residual density attributable to a stereochemically-active lone pair of electrons of bismuth was prominent at approximately the centre of a larger cap of BiO8 square antiprisms, that is on the line from the Bi sites to an adjacent WO4 2− slab along the b-axis direction. Quite uneven Bi—O distances and the formation of a vacant coordination hemisphere (within 3 Å) should, therefore, be ascribed to the strong demand of bismuth to form shorter Bi—O bonds to use up its electrostatic charge within its coordination environment. The shift of bismuth along −c propagates via the correlated shift of the W site and these cooperative shifts cause ferroelectricity in the compound. This propagation was easily effected by the intrusion of molecules such as acetone into the structure.

Dimethyl-, Disilyl- and Digermylsulfide: Different Intermolecular Contacts in the Solid State

2004 ◽  
Vol 59 (6) ◽  
pp. 635-638 ◽  
Author(s):  
Norbert W. Mitzel ◽  
Udo Losehand
Keyword(s):  
Solid State ◽  
Low Temperature ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Intermolecular Contacts

The compounds (H3C)2S, (H3Si)2S and (H3Ge)2S have been crystallised in situ on a diffractometer and their crystal structures determined by low-temperature X-ray diffraction. The molecules are present as monomers in the crystals. The aggregation of the molecules through secondary intermolecular contacts in the crystal is different: (H3C)2S is weakly associated into dimers by S···S contacts, whereas (H3Si)2S and (H3Ge)2S form Si···S and Ge···S contacts in an ice-analogous aggregation motif. Important geometry parameters are (H3C)2S: C-S 1.794(av) Å , C-S-C 99.2(1)°; (H3Si)2S: Si- S 2.143(1) Å , Si-S-Si 98.4°; (H3Ge)2S Ge-S 2.223(2) and 2.230(2) Å , Ge-S-Ge 98.2(1)◦.

Lewis-Base Adducts of Group 11 Metal(I) Compounds. LIX. Crystal Structure Determinations of Tetrakis(trimethylphosphine)copper(I) Halides and Tetrakis(triphenylphosphine)-copper(I) and -silver(I) Hexafluorophosphates

1990 ◽  
Vol 43 (10) ◽  
pp. 1697 ◽  
Author(s):  
GA Bowmaker ◽  
PC Healy ◽  
LM Engelhardt ◽  
JD Kildea ◽  
BW Skelton ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Lewis Base ◽  
X Ray Diffraction ◽  
Coordination Environment ◽  
X Ray ◽  
Bond Lengths ◽  
Cu Complex ◽  
Structure Determinations

The crystal structures of [Cu(Pme3)4]X (X = Cl , Br, I) and of [M(PPh3)4] [PF6] (M = Cu, Ag) have been determined by single-crystal X-ray diffraction methods at 295 K. The former compounds contain nearly tetrahedral [Cu(PMe3)4]+ ions on sites of m symmetry with mean Cu-P bond lengths of 2.270, 2.271 and 2.278 Ǻ for X = Cl , Br and I respectively. The latter compounds contain [M(PPh3)4]+ ions on sites of 3 symmetry. In the M =Ag complex the coordination environment is close to tetrahedral, but in the M =Cu complex the length of the axial Cu-P bond [2.465(2)Ǻ] is significantly shorter than that of the off-axis bonds [2.566(2)Ǻ]. Possible reasons for this are discussed.

scholarly journals High-pressure single crystal X-ray diffraction study of the linear metal chain compound Co3(dpa)4Br2·CH2Cl2

2015 ◽  
Vol 44 (19) ◽  
pp. 9038-9043 ◽  
Author(s):  
S. R. Madsen ◽  
J. Overgaard ◽  
D. Stalke ◽  
B. B. Iversen
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Diffraction Study ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Chain ◽  
Chain Compound

The effects of non-hydrostaticity in n-pentane-isopentane were overcome by annealing, and accurate crystal structures of Co3(dpa)4Cl2·CH2Cl2 were determined above 10 GPa.

A system for doing low temperature-high pressure single crystal X-ray diffraction with a synchrotron source

1991 ◽  
Vol 6 (6) ◽  
pp. 379-388 ◽  
Author(s):  
R. LeToullec ◽  
P. Loubeyre ◽  
J. P. Pinceaux ◽  
H. K. Mao ◽  
J. Hu
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Synchrotron Source ◽  
X Ray
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