Information card for entry 4325930

Structure parameters

• Formula: C91 H61 Cr2 Mn3 N2 O19 P4 Se2
• Calculated formula: C91 H61 Cr2 Mn3 N2 O19 P4 Se2
• SMILES: C([Cr](C#[O])(C#[O])(C#[O])(C#[O])[Se]12[Mn]3(C#[O])(C#[O])(C#[O])[Mn]451(C#[O])(C#[O])(C#[O])[H][Mn]24(C#[O])(C#[O])(C#[O])[Se]35[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])#[O].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Stepwise Construction of Manganese-Chromium Carbonyl Chalcogenide Complexes: Synthesis, Electrochemical Properties, and Computational Studies
• Authors of publication: Minghuey Shieh; Chia-Yeh Miu; Kuo-Chih Huang; Chung-Feng Lee; Bao-Gun Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7735 - 7748
• a: 14.3443 ± 0.0011 Å
• b: 14.8455 ± 0.001 Å
• c: 23.4938 ± 0.0017 Å
• α: 79.085 ± 0.004°
• β: 83.113 ± 0.004°
• γ: 64.752 ± 0.003°
• Cell volume: 4438.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No