Information card for entry 4306453

Structure parameters

• Formula: C17 H20 Cl2 Cu2 Fe3 N O9 Se
• Calculated formula: C17 H20 Cl2 Cu2 Fe3 N O9 Se
• SMILES: C([Fe]123456C(=O)[Cu]789%105(C(=O)[Fe]5%1128(C(=O)[Cu]6%10%11(C1=O)Cl)(C#[O])[Fe]39(C#[O])(C#[O])(C7=O)[Se]45)Cl)#[O].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: 24.247 ± 0.0003 Å
• b: 10.7879 ± 0.0002 Å
• c: 28.1333 ± 0.0005 Å
• α: 90°
• β: 99.309 ± 0.001°
• γ: 90°
• Cell volume: 7262 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No