Information card for entry 4306454

Structure parameters

• Formula: C25 H40 Br2 Cu2 Fe3 N2 O9 Se
• Calculated formula: C25 H40 Br2 Cu2 Fe3 N2 O9 Se
• SMILES: C1([Cu]234(C(=O)[Fe]56784(C(=O)[Cu]49%1025(C(=O)[Fe]21369(C#[O])[Fe]7%10(C#[O])(C4=O)(C#[O])[Se]82)Br)C#[O])Br)=O.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Construction of Copper Halide-Triiron Selenide Carbonyl Complexes: Synthetic, Electrochemical, and Theoretical Studies
• Authors of publication: Minghuey Shieh; Chia-Yeh Miu; Chang-Ju Lee; Wei-Cheng Chen; Yen-Yi Chu; Hui-Lung Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11018 - 11031
• a: 24.562 ± 0.004 Å
• b: 10.926 ± 0.004 Å
• c: 28.563 ± 0.004 Å
• α: 90°
• β: 99.599 ± 0.012°
• γ: 90°
• Cell volume: 7558 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2392
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No