Crystallography Open Database

Information card for entry 4330962

Preview

Coordinates	4330962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl P Rh S
Calculated formula	C30 H33 Cl P Rh S
SMILES	[Rh]123(Cl)([P](c4ccccc4)(c4ccccc4)CCSc4c(cc(cc4C)C)C)[CH]4=[CH]1C1CC4[CH]2=[CH]31
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	12.4536 ± 0.0014 Å
b	13.4428 ± 0.0015 Å
c	16.8723 ± 0.0019 Å
α	90°
β	110.061 ± 0.002°
γ	90°
Cell volume	2653.2 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	4330962.cif
80422	2013-04-07	cif/ Adding structures of 4330962 via cif-deposit CGI script.	4330962.cif