Information card for entry 1552039

Structure parameters

• Formula: C26 H34 Fe2 S2
• Calculated formula: C26 H34 Fe2 S2
• SMILES: [Fe]12345678([Fe]9%10%11%12%13([S]1[c]17[c]8([S]29)cccc1)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• 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: 10.788 ± 0.0003 Å
• b: 15.1458 ± 0.0005 Å
• c: 16.0306 ± 0.0006 Å
• α: 85.671 ± 0.002°
• β: 80.231 ± 0.002°
• γ: 70.333 ± 0.002°
• Cell volume: 2430.25 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No