Crystallography Open Database

Information card for entry 7003560

Preview

Coordinates	7003560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Mo O6.5 S2
Calculated formula	C12 H11 Mo O6.5 S2
SMILES	[Mo]12([S]=C3C=COC(=C3O1)C)([S]=C1C(O2)=C(OC=C1)C)(=O)=O.O
Title of publication	Biologically relevant O,S-donor compounds. Synthesis, molybdenum complexation and xanthine oxidase inhibition
Authors of publication	Chaves, Sílvia; Gil, Marco; Canário, Sónia; Jelic, Ratomir; Romão, Maria João; Trincão, José; Herdtweck, Eberhardt; Sousa, Joana; Diniz, Carmen; Fresco, Paula; Santos, M. Amélia
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	13
Pages of publication	1773 - 1782
a	9.8133 ± 0.0002 Å
b	10.9684 ± 0.0002 Å
c	14.5117 ± 0.0003 Å
α	103.873 ± 0.001°
β	106.201 ± 0.001°
γ	90.026 ± 0.001°
Cell volume	1452.4 ± 0.05 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7003560.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003560.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003560.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003560.cif