Information card for entry 7040521

Structure parameters

• Formula: C74 H114 Cl8 Mo6 N2 O18 S6
• Calculated formula: C74 H114 Cl8 Mo6 N2 O18 S6
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O[Mo]1234567[Cl]8[Mo]9%10%11%12%131([Cl]1[Mo]%14%15%16%17%18%11([Cl]%11[Mo]%1958%121%16([Cl]4[Mo]147%18%11%19([Cl]2[Mo]6%13%174([Cl]39)([Cl]%10%14)([Cl]%151)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.
• Authors of publication: Efremova, Olga A.; Vorotnikov, Yuri A.; Brylev, Konstantin A.; Vorotnikova, Natalya A.; Novozhilov, Igor N.; Kuratieva, Natalia V.; Edeleva, Mariya V.; Benoit, David M.; Kitamura, Noboru; Mironov, Yuri V.; Shestopalov, Michael A.; Sutherland, Andrew J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15427
• a: 12.7462 ± 0.0003 Å
• b: 14.3166 ± 0.0003 Å
• c: 15.141 ± 0.0003 Å
• α: 113.057 ± 0.001°
• β: 97.597 ± 0.001°
• γ: 108.392 ± 0.001°
• Cell volume: 2306.55 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No