Crystallography Open Database

Information card for entry 4330963

Preview

Coordinates	4330963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 Cl O P Rh
Calculated formula	C27 H27 Cl O P Rh
SMILES	[Rh]123(Cl)([P](CCOc4ccccc4)(c4ccccc4)c4ccccc4)[CH]4=[CH]1C1[CH]2=[CH]3C4C1
Title of publication	Elucidating the Mechanism of the Halide-Induced Ligand Rearrangement Reaction
Authors of publication	Hyojong Yoo; Mari S. Rosen; Aaron M. Brown; Michael J. Wiester; Charlotte L. Stern; Chad A. Mirkin
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11986 - 11995
a	10.7909 ± 0.0001 Å
b	19.2179 ± 0.0003 Å
c	11.0684 ± 0.0002 Å
α	90°
β	94.039 ± 0.001°
γ	90°
Cell volume	2289.65 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0269
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179412 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/09.	4330963.cif
80423	2013-04-07	cif/ Adding structures of 4330963 via cif-deposit CGI script.	4330963.cif