Information card for entry 7003610

Structure parameters

• Formula: C15 H11 Fe2 N O6 Se2
• Calculated formula: C15 H11 Fe2 N O6 Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])C#[O])CN(C2)c1ccc(cc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Selenium-bridged diiron hexacarbonyl complexes as biomimetic models for the active site of Fe‒Fe hydrogenases
• Authors of publication: Gao, Shang; Fan, Jiangli; Sun, Shiguo; Peng, Xiaojun; Zhao, Xing; Hou, Jun
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 2128 - 2135
• a: 7.835 ± 0.002 Å
• b: 9.93 ± 0.003 Å
• c: 12.436 ± 0.003 Å
• α: 100.133 ± 0.003°
• β: 101.395 ± 0.003°
• γ: 90.643 ± 0.003°
• Cell volume: 932.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No