Crystallography Open Database

Information card for entry 4119941

4119940 << 4119941 >> 4119942

Preview

Coordinates	4119941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 B2 P4 S2
Calculated formula	C50 H46 B2 P4 S2
SMILES	S=P([C@@H]1[P](c2ccccc2)(c2ccccc2)[BH2][C@H](P(=S)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[BH2]1)(c1ccccc1)c1ccccc1.S=P([C@H]1[P](c2ccccc2)(c2ccccc2)[BH2][C@@H](P(=S)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[BH2]1)(c1ccccc1)c1ccccc1
Title of publication	Facile B-H Bond Activation of Borane by Stable Carbenoid Species
Authors of publication	Hadrien Heuclin; Samuel Y.-F. Ho; Xavier F. Le Goff; Cheuk-Wai So; Nicolas Mézailles
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8774 - 8777
a	29.053 ± 0.001 Å
b	29.053 ± 0.001 Å
c	9.752 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	7128.6 ± 0.8 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.124
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2357
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119941.cif
104605	2014-03-11	cif/ Adding structures of 4119941 via cif-deposit CGI script.	4119941.cif