Crystallography Open Database

Information card for entry 4119957

4119956 << 4119957 >> 4119958

Preview

Coordinates	4119957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 F3 N O3 Rh S
Calculated formula	C36 H33 F3 N O3 Rh S
SMILES	[Rh]1234567([C]8([n+]9ccccc9[C]91C=CC=C[C]2=9[C]3=8c1ccccc1)c1ccccc1)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
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	13.6762 ± 0.0007 Å
b	13.7277 ± 0.0004 Å
c	16.9536 ± 0.0005 Å
α	90°
β	90.778 ± 0.003°
γ	90°
Cell volume	3182.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0537
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178970 (current)	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.	4119957.cif
104640	2014-03-11	cif/ Adding structures of 4119957 via cif-deposit CGI script.	4119957.cif