Crystallography Open Database

Information card for entry 4331528

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Coordinates	4331528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Cl2 N3 P2 Rh S
Calculated formula	C44 H36 Cl2 N3 P2 Rh S
SMILES	[Rh]12(Cl)(SC(=N[N]1=Cc1ccc(Cl)cc21)N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Rhodium Assisted C−H Activation of Benzaldehyde Thiosemicarbazones and Their Oxidation via Activation of Molecular Oxygen
Authors of publication	Acharyya, Rama; Dutta, Swati; Basuli, Falguni; Peng, Shie-Ming; Lee, Gene-Hsiang; Falvello, Larry R.; Bhattacharya, Samaresh
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1252 - 1259
a	23.8312 ± 0.0013 Å
b	17.1846 ± 0.001 Å
c	23.2866 ± 0.0012 Å
α	90°
β	120.433 ± 0.002°
γ	90°
Cell volume	8222.6 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1614
Residual factor for significantly intense reflections	0.1138
Weighted residual factors for significantly intense reflections	0.2876
Weighted residual factors for all reflections included in the refinement	0.324
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179418 (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 4/33/15.	4331528.cif
97684	2014-01-29	cif/ Adding structures of 4331528 via cif-deposit CGI script.	4331528.cif