Information card for entry 7126792

Structure parameters

• Formula: C101 H72.5 B4 F15.8 Fe2 N14.5 O6 S6
• Calculated formula: C101 H72.5 B4 F15.8 Fe2 N14.5 O6 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: 20.127 ± 0.004 Å
• b: 27.951 ± 0.006 Å
• c: 19.854 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11169 ± 4 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2987
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No