Crystallography Open Database

Information card for entry 4112472

Preview

Coordinates	4112472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H86 Cl2 N2 P4 Rh2
Calculated formula	C54 H83 Cl2 N2 P4 Rh2
SMILES	[P]1(c2c(ccc(c2)C)N2c3c([P](C(C)C)(C(C)C)[Rh]12(C)Cl)cc(cc3)C)(C(C)C)C(C)C.[P]1(c2c(ccc(c2)C)[N]2(c3ccc(cc3[P](C(C)C)(C(C)C)[Rh]12Cl)C)C)(C(C)C)C(C)C
Title of publication	Facile Oxidative Addition of N-C and N-H Bonds to Monovalent Rhodium and Iridium
Authors of publication	Oleg V. Ozerov; Chengyun Guo; Vyacheslav A. Papkov; Bruce M. Foxman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4792 - 4793
a	13.339 ± 0.002 Å
b	13.873 ± 0.002 Å
c	32.296 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5976.4 ± 1.7 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	6
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	0.2245
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for all reflections	0.1332
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.1685
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.	4112472.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4112472.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112472.cif
64862	2012-08-29	cif/ Adding structures of 4112472 via cif-deposit CGI script.	4112472.cif