Information card for entry 7056688

Structure parameters

• Chemical name: [Fe(qsal-Cl)(qsal-Br)]NCS MeOH
• Formula: C34 H24 Br Cl Fe N5 O3 S
• Calculated formula: C34 H24 Br Cl Fe N5 O3 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: 10.0889 ± 0.0013 Å
• b: 12.1516 ± 0.0015 Å
• c: 13.1028 ± 0.0018 Å
• α: 105.885 ± 0.003°
• β: 98.459 ± 0.004°
• γ: 98.029 ± 0.004°
• Cell volume: 1500.6 ± 0.3 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: 0.1044
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No