Information card for entry 4325925

Structure parameters

• Formula: C86 H61 Cr Mn3 N2 O14 P4 S2
• Calculated formula: C86 H61 Cr Mn3 N2 O14 P4 S2
• SMILES: C([Cr](C#[O])(C#[O])(C#[O])(C#[O])[S]12[Mn]34(C#[O])(C#[O])(C#[O])[H][Mn]513(C#[O])(C#[O])(C#[O])[Mn]2(C#[O])(C#[O])(C#[O])[S]45)#[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: 13.6111 ± 0.0006 Å
• b: 14.6217 ± 0.0007 Å
• c: 21.6738 ± 0.001 Å
• α: 88.358 ± 0.002°
• β: 87.626 ± 0.002°
• γ: 82.321 ± 0.002°
• Cell volume: 4269.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1334
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No