Information card for entry 7003608

Structure parameters

• Formula: C14 H8 Fe2 N2 O8 Se2
• Calculated formula: C14 H8 Fe2 N2 O8 Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])C#[O])CN(C2)c1ccc(cc1)N(=O)=O)(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: 7.7173 ± 0.0003 Å
• b: 10.533 ± 0.0004 Å
• c: 11.9968 ± 0.0004 Å
• α: 90°
• β: 104.189 ± 0.002°
• γ: 90°
• Cell volume: 945.43 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No