Crystallography Open Database

Information card for entry 4334804

Preview

Coordinates	4334804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H89 Mo N4 O4
Calculated formula	C68 H89 Mo N4 O4
SMILES	[Mo]12345(Oc6c(cc(cc6N2c2ccccc2N3c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N4c1ccccc1N5c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Heptacoordinated Molybdenum(VI) Complexes of Phenylenediamine Bis(phenolate): A Stable Molybdenum Amidophenoxide Radical
Authors of publication	Mikko M. Hänninen; Petriina Paturi; Heikki M. Tuononen; Reijo Sillanpää; Ari Lehtonen
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5714 - 5721
a	30.4051 ± 0.0003 Å
b	18.9197 ± 0.0002 Å
c	45.7404 ± 0.0005 Å
α	90°
β	104.226 ± 0.001°
γ	90°
Cell volume	25505.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0808
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
179451 (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 4/33/48.	4334804.cif
100688	2014-02-07	cif/ Adding structures of 4334804 via cif-deposit CGI script.	4334804.cif