Crystallography Open Database

Information card for entry 4337856

Preview

Coordinates	4337856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H39 Cl F6 N7 P Ru S
Calculated formula	C42 H39 Cl F5.6 N7 P Ru S
Title of publication	Effect of Substituents on the Water Oxidation Activity of [Ru(II)(terpy)(phen)Cl](+) Procatalysts.
Authors of publication	Wanniarachchi, Dakshika C.; Heeg, Mary Jane; Verani, Cláudio N
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3311
a	15.7842 ± 0.0008 Å
b	13.1866 ± 0.0007 Å
c	19.5857 ± 0.001 Å
α	90°
β	93.825 ± 0.002°
γ	90°
Cell volume	4067.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0454
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179481 (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 4/33/78.	4337856.cif
110325	2014-04-18	cod/cif/ (saulius@koala.ibt.lt) Appending periods (".") to author initials in the recently added bibliographies (using 'cif_reformat_pubmed_author_names').	4337856.cif
109906	2014-04-17	cif/ Updating files of 4337856, 4337857 Original log message: Adding full bibliography for 4337856--4337857.cif.	4337856.cif
108452	2014-04-02	cif/ Adding structures of 4337856 via cif-deposit CGI script.	4337856.cif