Information card for entry 4516039

Structure parameters

• Formula: C23 H24 Br2 Cl2 Fe N6 O13
• Calculated formula: C23 H20 Br2 Cl2 Fe N6 O13
• Title of publication: Spin-Crossover Temperature Predictable from DFT Calculation for Iron(II) Complexes with 4-Substituted Pybox and Related Heteroaromatic Ligands.
• Authors of publication: Kimura, Akifumi; Ishida, Takayuki
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 6737 - 6747
• a: 9.678 ± 0.003 Å
• b: 9.79 ± 0.003 Å
• c: 16.669 ± 0.005 Å
• α: 85.581 ± 0.015°
• β: 80.683 ± 0.016°
• γ: 81.201 ± 0.015°
• Cell volume: 1538 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No