Crystallography Open Database

Information card for entry 4124268

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Structure parameters

Formula	C27 H19 F6 N5 O4 P Ru
Calculated formula	C27 H19 F6 N5 O4 P Ru
Title of publication	Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex.
Authors of publication	Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi; Coronado, Eugenio; Batista, Victor S.; Sala, Xavier; Llobet, Antoni
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150812101708002
a	8.6402 ± 0.0008 Å
b	15.9864 ± 0.0015 Å
c	19.0675 ± 0.0017 Å
α	91.533 ± 0.003°
β	92.887 ± 0.003°
γ	96.953 ± 0.004°
Cell volume	2609.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124268.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124268.cif
153361	2015-08-13	cif/ Adding structures of 4124266, 4124267, 4124268 via cif-deposit CGI script.	4124268.cif