Crystallography Open Database

Information card for entry 4084452

Preview

Coordinates	4084452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 B N6 O2 P S2 W
Calculated formula	C30 H32 B N6 O2 P S2 W
SMILES	[W]123(SC=3P(=S)(c3ccccc3)c3ccccc3)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C#[O])C#[O]
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	9.9675 ± 0.0002 Å
b	15.4834 ± 0.0004 Å
c	23.6677 ± 0.0006 Å
α	90°
β	92.4264 ± 0.0015°
γ	90°
Cell volume	3649.38 ± 0.15 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1203
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for all reflections	0.2172
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	0.9625
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.	4084452.cif
140217	2015-07-05	cif/ Updating files of 4084449, 4084450, 4084451, 4084452, 4084453 Original log message: Adding full bibliography for 4084449--4084453.cif.	4084452.cif
125108	2014-10-08	cif/ Adding structures of 4084449, 4084450, 4084451, 4084452, 4084453 via cif-deposit CGI script.	4084452.cif