Information card for entry 7008906

Structure parameters

• Formula: C12 H44 Br4 Ir2 Mo N6 O4 S6
• Calculated formula: C12 H36 Br4 Ir2 Mo N6 O4 S6
• SMILES: C1C[NH2][Ir]23456[NH2]CC[S]4[Mo]4786([S]13)([S]5CC[NH2]2)[S]1CC[NH2][Ir]2381([NH2]CC[S]42)[NH2]CC[S]73.O.O.[Br-].[Br-].O.O.[Br-].[Br-]
• Title of publication: Stereochemistry and electrochemical properties of molybdenum ions incorporated into S-bridged polynuclear structures
• Authors of publication: Miyashita, Yoshitaro; Yamada, Yasunori; Fujisawa, Kiyoshi; Konno, Takumi; Kanamori, Kan; Okamoto, Ken-ichi
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 981
• a: 11.53 ± 0.003 Å
• b: 12.026 ± 0.002 Å
• c: 12.577 ± 0.002 Å
• α: 90°
• β: 90.45 ± 0.02°
• γ: 90°
• Cell volume: 1743.9 ± 0.6 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 8
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 2.289
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No