Information card for entry 7056690

Structure parameters

• Chemical name: [Fe(qsal-Cl)(qsal-Br)]CF3SO3
• Formula: C33.5 H20.5 Br Cl F3 Fe N4 O5.5 S
• Calculated formula: C33.5 H20.5 Br Cl F3 Fe N4 O5.5 S
• 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: 14.0102 ± 0.0007 Å
• b: 19.1475 ± 0.0009 Å
• c: 12.2634 ± 0.0005 Å
• α: 90°
• β: 111.177 ± 0.001°
• γ: 90°
• Cell volume: 3067.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No