Information card for entry 1552043

Structure parameters

• Formula: C66 H65 B F24 Fe2 N2 O2 S2
• Calculated formula: C66 H65 B F24 Fe2 N2 O2 S2
• SMILES: [B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[c]12(C)[Fe]34567([NH]([NH2]3)[Fe]389%10%11([S]4c4c(S3)cccc4)[c]3([c]8([c]9([c]%10([c]%113C)C)C)C)C)[c]1([c]7(C)[c]6([c]25C)C)C.O1CCCC1.O1CCCC1
• 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: 13.0962 ± 0.0003 Å
• b: 17.5004 ± 0.0004 Å
• c: 19.4221 ± 0.0004 Å
• α: 113.607 ± 0.002°
• β: 96.424 ± 0.002°
• γ: 108.902 ± 0.002°
• Cell volume: 3705.95 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No