Information card for entry 4066854

Structure parameters

• Formula: C20 H20 Mn4 N O12 Se5
• Calculated formula: C20 H20 Mn4 N O12 Se5
• SMILES: [Se]12[Se]3[Mn]4([Se]5[Se]4[Mn]3([Se]3[Mn]41([Mn]253(C4=O)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC
• Title of publication: Selenium−Manganese Carbonyl Clusters: Synthesis, Reversible Transformation, Electrochemical Properties, and Theoretical Calculations
• Authors of publication: Ho, Chia-Hua; Chu, Yen-Yi; Lin, Chien-Nan; Chen, Horng-Wen; Huang, Chung-Yi; Shieh, Minghuey
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4396
• a: 35.472 ± 0.0008 Å
• b: 11.5808 ± 0.0003 Å
• c: 20.6387 ± 0.0006 Å
• α: 90°
• β: 104.652 ± 0.001°
• γ: 90°
• Cell volume: 8202.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No