Crystallography Open Database

Information card for entry 4084451

Preview

Coordinates	4084451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 B N6 O2 P S W
Calculated formula	C30 H32 B N6 O2 P S W
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#CP(=S)(c1ccccc1)c1ccccc1)(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	10.2968 ± 0.0002 Å
b	10.4179 ± 0.0002 Å
c	17.2038 ± 0.0004 Å
α	98.7173 ± 0.0012°
β	106.037 ± 0.0013°
γ	106.67 ± 0.0011°
Cell volume	1644.85 ± 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	0.072
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.0894
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	4084451.cif
140217	2015-07-05	cif/ Updating files of 4084449, 4084450, 4084451, 4084452, 4084453 Original log message: Adding full bibliography for 4084449--4084453.cif.	4084451.cif
125108	2014-10-08	cif/ Adding structures of 4084449, 4084450, 4084451, 4084452, 4084453 via cif-deposit CGI script.	4084451.cif