Information card for entry 4306451

Structure parameters

• Formula: C25 H40 Br Cu Fe3 N2 O9 Se
• Calculated formula: C25 H40 Br Cu Fe3 N2 O9 Se
• SMILES: Br[Cu]12345[Fe]67([Se]8[Fe]16([Fe]78(C#[O])(C#[O])C#[O])(C4=O)(C#[O])C5=O)(C2=O)(C#[O])C3=O.[N+](CC)(CC)(CC)CC.[N+](CC)(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: 18.7266 ± 0.0002 Å
• b: 10.0586 ± 0.0001 Å
• c: 19.963 ± 0.00029 Å
• α: 90°
• β: 113.16°
• γ: 90°
• Cell volume: 3457.26 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No