Information card for entry 2108331

Structure parameters

• Chemical name: tetrakis(mu2-acetato)-diaqua-di-chromium(II)
• Formula: C8 H16 Cr2 O10
• Calculated formula: C8 H16 Cr2 O10
• SMILES: [Cr]1234[Cr]([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O1)C)OC(=[O]4)C.O.O
• Title of publication: Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study
• Authors of publication: Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 13.10149 ± 0.00013 Å
• b: 8.56324 ± 0.00011 Å
• c: 14.14837 ± 0.00015 Å
• α: 90°
• β: 119.121 ± 0.0014°
• γ: 90°
• Cell volume: 1386.68 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.024
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No