Information card for entry 1552044

Structure parameters

• Formula: C51 H59 B Fe2 N2 S2
• Calculated formula: C51 H59 B Fe2 N2 S2
• SMILES: [Fe]1234567([Fe]89%10%11%12([S]1c1c([S]8)cccc1)([N]2([NH2]3)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.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: 12.79 ± 0.005 Å
• b: 9.938 ± 0.004 Å
• c: 36.438 ± 0.013 Å
• α: 90°
• β: 100.079 ± 0.004°
• γ: 90°
• Cell volume: 4560 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No