Information card for entry 7040601

Structure parameters

• Formula: C12 H39 Cl3 Mo4 O13
• Calculated formula: C12 H39 Cl3 Mo4 O13
• SMILES: [Mo]1234([Mo]5678([Mo]9%101([Mo]5(Cl)([O]7C)([O]89C)([O]%10C)(OC)OC)([O]26)([O]4C)([OH]C)[OH]C)(Cl)([O]3C)[OH]C)(Cl)(OC)OC
• 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: 7.1547 ± 0.0003 Å
• b: 19.216 ± 0.0006 Å
• c: 10.1221 ± 0.0004 Å
• α: 90°
• β: 104.388 ± 0.002°
• γ: 90°
• Cell volume: 1347.99 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No