Information card for entry 1552042

Structure parameters

• Formula: C27 H38 F6 Fe2 N2 P S2
• Calculated formula: C27 H38 F6 Fe2 N2 P S2
• SMILES: [Fe]123456([S]7[Fe]89%10%11([S]1c1c7cccc1)([NH]=[N]2C)[c]1([c]8([c]9([c]%10([c]%111C)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-]
• 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: 11.8105 ± 0.0015 Å
• b: 21.889 ± 0.003 Å
• c: 12.4062 ± 0.0016 Å
• α: 90°
• β: 105.239 ± 0.001°
• γ: 90°
• Cell volume: 3094.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No