Crystallography Open Database

Information card for entry 4123108

Preview

Coordinates	4123108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H63 B K N8 O8 P W
Calculated formula	C42 H63 B K N8 O8 P W
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(=C=Pc1ccccc1)(C#[O])C#[O].[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9
Title of publication	Secondary Phosphinocarbyne and Phosphaisonitrile Complexes.
Authors of publication	Colebatch, Annie L.; Hill, Anthony F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141208061520004
a	14.6929 ± 0.0003 Å
b	23.4328 ± 0.0005 Å
c	15.9038 ± 0.0003 Å
α	90°
β	95.396 ± 0.0018°
γ	90°
Cell volume	5451.35 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
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	0.0664
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for all reflections	0.1122
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.9562
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4123108.cif
128645	2014-12-13	cif/ Adding structures of 4123107, 4123108 via cif-deposit CGI script.	4123108.cif