Information card for entry 1552046

Structure parameters

• Formula: C51 H58 B Fe2 N S2
• Calculated formula: C51 H58 B Fe2 N S2
• SMILES: [Fe]1234567([Fe]89%10%11%12([S]1c1c([S]28)cccc1)([NH]3C)[c]1([c]9([c]%11([c]%12([c]%101C)C)C)C)C)[c]1([c]4([c]6([c]7([c]51C)C)C)C)C.[B-](c1ccccc1)(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: 12.5508 ± 0.0005 Å
• b: 19.5577 ± 0.0008 Å
• c: 18.2624 ± 0.0007 Å
• α: 90°
• β: 90.383 ± 0.003°
• γ: 90°
• Cell volume: 4482.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No