Information card for entry 4130253

Structure parameters

• Formula: C28 H35 Fe0.5 N4.5
• Calculated formula: C28 H35 Fe0.5 N4.5
• Title of publication: Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex.
• Authors of publication: Travieso-Puente, Raquel; Broekman, J. O. P.; Chang, Mu-Chieh; Demeshko, Serhiy; Meyer, Franc; Otten, Edwin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 17
• Pages of publication: 5503 - 5506
• a: 12.1244 ± 0.0007 Å
• b: 14.1187 ± 0.0008 Å
• c: 18.1921 ± 0.001 Å
• α: 90°
• β: 93.083 ± 0.002°
• γ: 90°
• Cell volume: 3109.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No