Crystallography Open Database

Information card for entry 4124267

Preview

Coordinates	4124267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N5 O5.5 Ru
Calculated formula	C28 H24 N5 O5.5 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	18.7358 ± 0.0007 Å
b	28.704 ± 0.0011 Å
c	9.5921 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5158.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124267.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.	4124267.cif
153361	2015-08-13	cif/ Adding structures of 4124266, 4124267, 4124268 via cif-deposit CGI script.	4124267.cif