Information card for entry 4125628

Structure parameters

• Formula: C28 H40 B F4 Fe N4 O2
• Calculated formula: C28 H40 B F4 Fe N4 O2
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=C(C(C)=[N](c2c(C(C)C)cccc2C(C)C)[Fe]1(N=O)(N=O)[F]B(F)(F)F)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: 11.2452 ± 0.0005 Å
• b: 16.1669 ± 0.0008 Å
• c: 17.9585 ± 0.0008 Å
• α: 90°
• β: 105.802 ± 0.002°
• γ: 90°
• Cell volume: 3141.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No