Information card for entry 1552040

Structure parameters

• Formula: C30 H44 F6 Fe2 N2 O P S2
• Calculated formula: C30 H44 F6 Fe2 N2 O P S2
• SMILES: [Fe]123456([S]7[Fe]89%10%11([S]1c1c7cccc1)([NH]=[NH]2)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C1CCCO1
• 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: 10.782 ± 0.008 Å
• b: 11.971 ± 0.009 Å
• c: 27.44 ± 0.02 Å
• α: 90°
• β: 97.181 ± 0.009°
• γ: 90°
• Cell volume: 3514 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No