Information card for entry 1552038

Structure parameters

• Formula: C52 H58 B Cl2 Fe2 N O S2
• Calculated formula: C52 H58 B Cl2 Fe2 N O S2
• SMILES: [Fe]123456([Fe]789%10%11([S]1c1ccccc1[S]7)([NH2]2)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)C#[O].ClCCl.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic
• Authors of publication: Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 320 - 326
• a: 11.6074 ± 0.0007 Å
• b: 27.348 ± 0.0014 Å
• c: 15.1345 ± 0.0009 Å
• α: 90°
• β: 97.21 ± 0.003°
• γ: 90°
• Cell volume: 4766.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No