Information card for entry 7040602

Structure parameters

• Formula: C14 H44 Cl2 Mo4 O14
• Calculated formula: C14 H44 Cl2 Mo4 O14
• SMILES: C[OH][Mo]1234([O](C)[Mo]56784([O]2(C)[Mo]2435([O]1C)(OC)(OC)[O](C)[Mo]84([OH]C)(OC)([O]6C)([O]72C)Cl)(OC)OC)(OC)Cl
• Title of publication: Tri-, tetra-, and hexanuclear mixed-valence molybdenum clusters: structural diversity and catalysis of acetylene hydrogenation.
• Authors of publication: Kuznetsov, Denis A.; Bazhenova, Tamara A.; Fedyanin, Ivan V.; Martynenko, Vyacheslav M.; Shestakov, Alexander F.; Petrova, Galina N.; Komarova, Natal'ya S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16309 - 16316
• a: 9.6392 ± 0.0004 Å
• b: 10.3534 ± 0.0004 Å
• c: 14.8342 ± 0.0007 Å
• α: 90°
• β: 105.179 ± 0.002°
• γ: 90°
• Cell volume: 1428.78 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No