Crystallography Open Database

Information card for entry 4115256

Preview

Coordinates	4115256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 I2 N O2 P2 Rh
Calculated formula	C29 H28 I2 N O2 P2 Rh
SMILES	[Rh]1([N]#CC)(I)(I)([P](c2ccccc2)(c2ccccc2)CP(=[O]1)(c1ccccc1)c1ccccc1)C(=O)C
Title of publication	Steric and Electronic Effects on the Reactivity of Rh and Ir Complexes Containing P-S, P-P, and P-O Ligands. Implications for the Effects of Chelate Ligands in Catalysis
Authors of publication	Luca Gonsalvi; Harry Adams; Glenn J. Sunley; Evert Ditzel; Anthony Haynes
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13597 - 13612
a	10.096 ± 0.002 Å
b	14.489 ± 0.003 Å
c	20.967 ± 0.004 Å
α	90°
β	99.76 ± 0.03°
γ	90°
Cell volume	3022.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1479
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178923 (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 4/11/52.	4115256.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115256.cif
68709	2012-11-20	cif/ Adding structures of 4115256 via cif-deposit CGI script.	4115256.cif