Crystallography Open Database

Information card for entry 4084450

Preview

Coordinates	4084450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 B2 Cl3 N6 O2 P W
Calculated formula	C31 H36 B2 Cl3 N6 O2 P W
SMILES	[W]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(#C[P]([BH3])(c1ccccc1)c1ccccc1)(C#[O])C#[O].ClC(Cl)Cl
Title of publication	Synthesis and Reactivity of Phosphinocarbyne Complexes
Authors of publication	Colebatch, Annie L.; Hill, Anthony F.; Sharma, Manab
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2165
a	10.2173 ± 0.0002 Å
b	10.4412 ± 0.0002 Å
c	17.5622 ± 0.0003 Å
α	90.0224 ± 0.001°
β	92.6882 ± 0.001°
γ	105.883 ± 0.001°
Cell volume	1799.87 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections	0.0894
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.9939
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
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.	4084450.cif
140217	2015-07-05	cif/ Updating files of 4084449, 4084450, 4084451, 4084452, 4084453 Original log message: Adding full bibliography for 4084449--4084453.cif.	4084450.cif
125108	2014-10-08	cif/ Adding structures of 4084449, 4084450, 4084451, 4084452, 4084453 via cif-deposit CGI script.	4084450.cif