Information card for entry 2017796

Structure parameters

• Chemical name: dodeca-μ~2~-benzoato-tetrabenzoatotetra-μ~4~-oxido-octachromium(III) acetonitrile tetrasolvate dihydrate
• Formula: C120 H92 Cr8 N4 O38
• Calculated formula: C120 H92 Cr8 N4 O38
• Title of publication: [Cr~8~(PhCO~2~)~16~O~4~]·4CH~3~CN·2H~2~O: structural origin of magnetic anisotropy in a molecular spin cluster
• Authors of publication: Fielden, John; Ellern, Arkady; Kögerler, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m253 - m256
• a: 23.406 ± 0.005 Å
• b: 18.97 ± 0.004 Å
• c: 27.592 ± 0.006 Å
• α: 90°
• β: 94.73 ± 0.004°
• γ: 90°
• Cell volume: 12209 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes