Information card for entry 7126790

Structure parameters

• Formula: C104.5 H76.5 B4 F16 Fe2 N16 O6.5 S6
• Calculated formula: C104.5 H76.5 B4 F16 Fe2 N16 O6.5 S6
• Title of publication: A large dinuclear Fe(ii) triple helicate demonstrating a two-step spin crossover.
• Authors of publication: Howard-Smith, Kyle J; Craze, Alexander R.; Zenno, Hikaru; Yagyu, Junya; Hayami, Shinya; Li, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 62
• Pages of publication: 8838 - 8841
• a: 19.637 ± 0.004 Å
• b: 27.707 ± 0.006 Å
• c: 19.921 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10839 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No