Crystallography Open Database

Information card for entry 4107614

Preview

Coordinates	4107614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Br2 P Rh
Calculated formula	C17 H22 Br2 P Rh
SMILES	Br[Rh]1234(Br)([cH]5[cH]4[cH]3[cH]2[cH]15)[P]1([C@H](C)CC[C@H]1C)c1ccccc1
Title of publication	Stereochemical Nonrigidity of a Chiral Rhodium Boryl Hydride Complex: A σ-Borane Complex as Transition State for Isomerization
Authors of publication	Marius V. Câmpian; Eric Clot; Odile Eisenstein; Ulrike Helmstedt; Naseralla Jasim; Robin N. Perutz; Adrian C. Whitwood; David Williamson
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4375 - 4385
a	9.817 ± 0.004 Å
b	12.992 ± 0.005 Å
c	14.271 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1820.2 ± 1.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178822 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76.	4107614.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107614.cif
55316	2012-05-04	cif/ Adding structures of 4107614 via cif-deposit CGI script.	4107614.cif