Information card for entry 4348692

Structure parameters

• Formula: C74 H90 Br8 Mo6 N14 O36
• Calculated formula: C74 H90 Br8 Mo6 N14 O36
• SMILES: C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[Mo]1234567[Br]8[Mo]9%10%11%12%135([Br]2[Mo]25%14%1549(OC(=O)c4cc(cc(c4)N(=O)=O)N(=O)=O)[Br]1[Mo]149%167%15([Br]3[Mo]3768%13%16(OC(=O)c6cc(cc(c6)N(=O)=O)N(=O)=O)[Br]%10[Mo]%12%1497(OC(=O)c6cc(cc(c6)N(=O)=O)N(=O)=O)([Br]21)([Br]43)[Br]%115)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Quasi-One-Step Six-Electron Electrochemical Reduction of an Octahedral Hexanuclear Molybdenum(II) Cluster.
• Authors of publication: Fujii, Sho; Horiguchi, Taishiro; Akagi, Soichiro; Kitamura, Noboru
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10259 - 10266
• a: 14.775 Å
• b: 22.208 Å
• c: 14.907 Å
• α: 90°
• β: 97.717°
• γ: 90°
• Cell volume: 4847.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No