Crystallography Open Database

Information card for entry 7042358

Preview

Coordinates	7042358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H25 B20 P Se
Calculated formula	C10 H25 B20 P Se
SMILES	[C]12345[C]678(P(=[Se])(c9ccccc9)[C]9%10%11%12[C]%13%14%155[BH]5%169[BH]9%17%13[BH]%13%18%14[BH]%14%10%15[BH]%10%15%18[BH]%18%17%13[BH]%13%169[BH]9%115[BH]%12%14%10[BH]%15%18%139)[BH]591[BH]1%102[BH]2%113[BH]346[BH]46%11[BH]%11%102[BH]291[BH]175[BH]834[BH]6%1121
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	10.3457 ± 0.0012 Å
b	16.9431 ± 0.0017 Å
c	13.6941 ± 0.0014 Å
α	90°
β	105.612 ± 0.006°
γ	90°
Cell volume	2311.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7042358.cif
194077	2017-03-08	cif/ Adding structures of 7042355, 7042356, 7042357, 7042358, 7042359, 7042360 via cif-deposit CGI script.	7042358.cif