Information card for entry 7056689

Structure parameters

• Formula: C58 H44 B Br Cl5 Fe N4 O2
• Calculated formula: C58 H44 B Br Cl5 Fe N4 O2
• Title of publication: Spin crossover in mixed ligand iron(III) complexes
• Authors of publication: Phonsri, Wasinee; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Harding, David J.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13747 - 13753
• a: 13.6206 ± 0.0005 Å
• b: 13.6929 ± 0.0005 Å
• c: 16.2779 ± 0.0006 Å
• α: 112.954 ± 0.002°
• β: 96.785 ± 0.002°
• γ: 110.518 ± 0.002°
• Cell volume: 2501.27 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No