Crystallography Open Database

Information card for entry 4117653

Preview

Coordinates	4117653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 B Cl2 F3 N O P2 Rh S
Calculated formula	C28 H50 B Cl2 F3 N O P2 Rh S
SMILES	[RhH]12([P](C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(=O)c1c(cccc1)[S]2C)[N]#CC[B](F)(F)F.C(Cl)Cl
Title of publication	Intermolecular Hydroacylation: High Activity Rhodium Catalysts Containing Small-Bite-Angle Diphosphine Ligands
Authors of publication	Adrian B. Chaplin; Joel F. Hooper; Andrew S. Weller; Michael C. Willis
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4885 - 4897
a	9.8396 ± 0.0003 Å
b	10.9979 ± 0.0003 Å
c	15.9861 ± 0.0004 Å
α	90°
β	97.7476 ± 0.0012°
γ	90°
Cell volume	1714.14 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	10
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178947 (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 4/11/76.	4117653.cif
74774	2013-03-03	cif/ Adding structures of 4117653 via cif-deposit CGI script.	4117653.cif