Information card for entry 7132986

Structure parameters

• Formula: C148 H188 F12 Fe2 N18 O28 S4
• Calculated formula: C104 H78 F12 Fe2 N18 O17 S4
• Title of publication: Triptycene-based diiron(II) mesocates: spin-crossover in solution.
• Authors of publication: Mobili, Riccardo; Preda, Giovanni; Dondi, Daniele; Monzani, Enrico; Vadivel, Dhanalakshmi; Massera, Chiara; Pasini, Dario; Amendola, Valeria
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 42
• Pages of publication: 5522 - 5525
• a: 16.4651 ± 0.0005 Å
• b: 23.3184 ± 0.0007 Å
• c: 17.2067 ± 0.0005 Å
• α: 90°
• β: 97.467 ± 0.001°
• γ: 90°
• Cell volume: 6550.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No