Crystallography Open Database

Information card for entry 4335424

Preview

Coordinates	4335424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 N6 O12 Ru S2
Calculated formula	C36.012 H54 N6 O12 Ru S2
Title of publication	Insights into Ru-Based Molecular Water Oxidation Catalysts: Electronic and Noncovalent-Interaction Effects on Their Catalytic Activities
Authors of publication	Lele Duan; Lei Wang; A. Ken Inge; Andreas Fischer; Xiaodong Zou; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7844 - 7852
a	21.2732 ± 0.0007 Å
b	8.1023 ± 0.0002 Å
c	26.1598 ± 0.0005 Å
α	90°
β	112.677 ± 0.002°
γ	90°
Cell volume	4160.4 ± 0.2 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	0.0571
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335424.cif
101353	2014-02-13	cif/ Adding structures of 4335424 via cif-deposit CGI script.	4335424.cif