Information card for entry 4348691

Structure parameters

• Formula: C80 H114 Br8 Mo6 N2 O14
• Calculated formula: C80 H114 Br8 Mo6 N2 O14
• SMILES: C(=O)(c1ccccc1)O[Mo]1234567[Br]8[Mo]9%10%11%12%134(OC(=O)c4ccccc4)[Br]2[Mo]24%14%156%12(OC(=O)c6ccccc6)[Br]6[Mo]%12%16%17%11%14(OC(=O)c%11ccccc%11)([Br]%11[Mo]%145%156%16([Br]1[Mo]78%13%17%11%14(OC(=O)c1ccccc1)[Br]%10%12)(OC(=O)c1ccccc1)[Br]34)[Br]92.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)C
• 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: 13.45 ± 0.005 Å
• b: 23.923 ± 0.008 Å
• c: 14.435 ± 0.005 Å
• α: 90°
• β: 98.121 ± 0.004°
• γ: 90°
• Cell volume: 4598 ± 3 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.0824
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No