Crystallography Open Database

Information card for entry 4119942

4119941 << 4119942 >> 4119943

Preview

Coordinates	4119942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 B2 Cl4 P4 S2
Calculated formula	C52 H50 B2 Cl4 P4 S2
SMILES	[BH2]1[C@H](P(c2ccccc2)(c2ccccc2)=S)[P](c2ccccc2)(c2ccccc2)[BH2][C@@H](P(c2ccccc2)(c2ccccc2)=S)[P]1(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
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	10.873 ± 0.001 Å
b	19.366 ± 0.001 Å
c	15.726 ± 0.001 Å
α	90°
β	130.732 ± 0.004°
γ	90°
Cell volume	2509.3 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0354
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4119942.cif
104607	2014-03-11	cif/ Adding structures of 4119942 via cif-deposit CGI script.	4119942.cif