Information card for entry 4130254

Structure parameters

• Formula: C40 H34 Fe N8
• Calculated formula: C40 H34 Fe N8
• SMILES: [Fe]12([N](=NC(=NN1c1ccccc1)c1ccc(cc1)C)c1ccccc1)[N](=NC(=NN2c1ccccc1)c1ccc(cc1)C)c1ccccc1
• 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: 8.5794 ± 0.0003 Å
• b: 11.7518 ± 0.0004 Å
• c: 33.5114 ± 0.0012 Å
• α: 90°
• β: 95.9494 ± 0.001°
• γ: 90°
• Cell volume: 3360.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No