Crystallography Open Database

Information card for entry 7042359

Preview

Coordinates	7042359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.25 H27.5 Au B20 Cl3.5 P
Calculated formula	C6 H25 Au B20 Cl P
SMILES	[Au](Cl)[P]1([C]2345[C]678([BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]6%102[BH]249[BH]573[BH]8%1262)[C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)CC
Title of publication	Large, weakly basic bis(carboranyl)phosphines: an experimental and computational study.
Authors of publication	Riley, Laura E.; Krämer, Tobias; McMullin, Claire L.; Ellis, David; Rosair, Georgina M.; Sivaev, Igor B.; Welch, Alan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	16
Pages of publication	5218 - 5228
a	10.438 ± 0.0013 Å
b	17.711 ± 0.002 Å
c	27.475 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5079.2 ± 1 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196425 (current)	2017-05-06	cif/ Updating files of 7042355, 7042356, 7042357, 7042358, 7042359, 7042360 Original log message: Adding full bibliography for 7042355--7042360.cif.	7042359.cif
194077	2017-03-08	cif/ Adding structures of 7042355, 7042356, 7042357, 7042358, 7042359, 7042360 via cif-deposit CGI script.	7042359.cif