Information card for entry 7056691

Structure parameters

• Chemical name: [Fe(qsal-Cl)(qsal-Br)]BPh4
• 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: 13.719 ± 0.002 Å
• b: 14.012 ± 0.003 Å
• c: 16.606 ± 0.005 Å
• α: 113.81 ± 0.02°
• β: 96.164 ± 0.018°
• γ: 110.831 ± 0.019°
• Cell volume: 2609.4 ± 1.3 ų
• Cell temperature: 267 ± 9 K
• Ambient diffraction temperature: 267 ± 9 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: 0.193
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.3093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No