Crystallography Open Database

Information card for entry 7031715

Preview

Coordinates	7031715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Cl F3 N3 O4 Rh S
Calculated formula	C26 H26 Cl F3 N3 O4 Rh S
SMILES	[Rh]12345(Cl)([N](=Nc6[n]3cccc6)c3c6c(cccc6)ccc3O)[c]3([c]4([c]2([c]5([c]13C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Water oxidation catalysts and pH sensors based on azo-conjugated iridium/rhodium motifs.
Authors of publication	Yu, Wei-Bin; He, Qing-Ya; Shi, Hua-Tian; Pan, Yan; Wei, Xianwen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	32
Pages of publication	12221 - 12227
a	8.583 ± 0.004 Å
b	16.929 ± 0.007 Å
c	19.659 ± 0.008 Å
α	90°
β	99.892 ± 0.005°
γ	90°
Cell volume	2814 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
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	0.1869
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
180023 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17.	7031715.cif
120668	2014-07-23	cif/ Adding structures of 7031715, 7031716, 7031717 via cif-deposit CGI script.	7031715.cif