Crystallography Open Database

Information card for entry 4119956

4119955 << 4119956 >> 4119957

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Structure parameters

Formula	C26 H18 F3 N O3 S
Calculated formula	C26 H18 F3 N O3 S
Title of publication	An Efficient Rh/O2 Catalytic System for Oxidative C-H Activation/Annulation: Evidence for Rh(I) to Rh(III) Oxidation by Molecular Oxygen
Authors of publication	Guoying Zhang; Lei Yang; Yanyu Wang; Yinjun Xie; Hanmin Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8850 - 8853
a	15.122 ± 0.002 Å
b	9.2388 ± 0.0009 Å
c	32.256 ± 0.004 Å
α	90°
β	104.272 ± 0.014°
γ	90°
Cell volume	4367.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1374
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2272
Weighted residual factors for all reflections included in the refinement	0.2682
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4119956.cif
178970	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 4/11/99.	4119956.cif
104638	2014-03-11	cif/ Adding structures of 4119956 via cif-deposit CGI script.	4119956.cif