Crystallography Open Database

Information card for entry 7003972

Preview

Coordinates	7003972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H86 Mo12 N2 O47 S12
Calculated formula	C20 H36 Mo12 N2 O47 S12
Title of publication	Tuning the thermodynamic stability of oxothiomolybdenum wheels: crystal structures, studies in solution and DFT calculations
Authors of publication	Lemonnier, Jean-François; Kachmar, Ali; Floquet, Sébastien; Marrot, Jérôme; Rohmer, Marie-Madeleine; Bénard, Marc; Cadot, Emmanuel
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	34
Pages of publication	4565
a	17.9056 ± 0.0004 Å
b	12.2302 ± 0.0004 Å
c	20.4212 ± 0.0006 Å
α	90°
β	108.007 ± 0.001°
γ	90°
Cell volume	4253 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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