Crystallography Open Database

Information card for entry 4110488

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Structure parameters

Formula	C31 H45 O P2 Rh
Calculated formula	C31 H45 O P2 Rh
SMILES	[Rh]12([P](CC)(CC)CC)([P](CC)(CC)CC)OC([C]31=[CH]2C=CC=C3)(c1ccccc1)c1ccccc1
Title of publication	Direct Observation of β-Aryl Eliminations from Rh(I) Alkoxides
Authors of publication	Pinjing Zhao; Christopher D. Incarvito; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	3124 - 3125
a	8.8744 ± 0.0018 Å
b	19.153 ± 0.004 Å
c	9.2647 ± 0.0019 Å
α	90°
β	108.67 ± 0.03°
γ	90°
Cell volume	1491.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110488.cif
178875	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 4/11/04.	4110488.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110488.cif
59287	2012-06-05	cif/ Adding structures of 4110488 via cif-deposit CGI script.	4110488.cif