Information card for entry 4306455

Structure parameters

• Formula: C34 H40 Cl2 Cu4 Fe6 N2 O18 Se2
• Calculated formula: C34 H40 Cl2 Cu4 Fe6 N2 O18 Se2
• SMILES: C1(=O)[Cu]2345C(=O)[Fe]67894(C(=O)[Cu]4%10%1126(C(=O)[Fe]2137%10(C#[O])[Fe]8%11(C#[O])(C#[O])(C4=O)[Se]92)[Cl][Cu]1234C(=O)[Fe]67893(C#[O])C(=O)[Cu]3%10%1126(C(=O)[Fe]27%10(C#[O])(C#[O])[Fe]48%11(C3=O)(C#[O])(C1=O)[Se]92)[Cl]5)C#[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: 12.168 ± 0.004 Å
• b: 17.759 ± 0.008 Å
• c: 24.181 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5225 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P c a n
• Hall space group symbol: -P 2n 2c
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No