Information card for entry 4306456

Structure parameters

• Formula: C66 H40 Br2 Cu4 Fe6 O18 P2 Se2
• Calculated formula: C66 H40 Br2 Cu4 Fe6 O18 P2 Se2
• SMILES: C1(=O)[Fe]2345(C#[O])(C#[O])[Cu]678C(=O)[Fe]9%10%1137(C(=O)[Cu]3158%11(C(=O)[Fe]293(C#[O])(C#[O])[Se]4%10)[Br][Cu]123[Cu]45789([Br]6)C(=O)[Fe]6%1027(C#[O])(C#[O])[Fe]28(C#[O])(C#[O])(C4=O)[Fe]396(C5=O)(C#[O])(C1=O)[Se]%102)C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.4539 ± 0.0002 Å
• b: 12.0389 ± 0.0002 Å
• c: 14.2813 ± 0.00029 Å
• α: 106.474 ± 0.001°
• β: 90.812 ± 0.001°
• γ: 105.142 ± 0.001°
• Cell volume: 1814.57 ± 0.06 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: 0.0543
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No