Information card for entry 4125629

Structure parameters

• Formula: C20 H24 B F4 Fe N5 O3
• Calculated formula: C20 H24 B F4 Fe N5 O3
• SMILES: [B](F)(F)(F)[F-].C1(C(C)=[N](c2c(cccc2C)C)[Fe](N=O)(N=O)(N=O)[N]=1c1c(cccc1C)C)C
• Title of publication: {Fe(NO)2}(9) Dinitrosyl Iron Complex Acting as a Vehicle for the NO Radical.
• Authors of publication: Ke, Chun-Hung; Chen, Chien-Hong; Tsai, Ming-Li; Wang, Hsuan-Chi; Tsai, Fu-Te; Chiang, Yun-Wei; Shih, Wei-Chih; Bohle, D. Scott; Liaw, Wen-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 67 - 70
• a: 18.1138 ± 0.0005 Å
• b: 12.4841 ± 0.0003 Å
• c: 21.1588 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4784.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No