Information card for entry 1566382

Structure parameters

• Formula: C42 H34 F12 Fe N18 P2
• Calculated formula: C42 H34 F12 Fe N18 P2
• Title of publication: Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
• Authors of publication: Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.9994 ± 0.0004 Å
• b: 11.0389 ± 0.0004 Å
• c: 22.5035 ± 0.0009 Å
• α: 102.939 ± 0.003°
• β: 90.267 ± 0.003°
• γ: 90.662 ± 0.003°
• Cell volume: 2420.69 ± 0.17 ų
• Cell temperature: 264.98 ± 0.18 K
• Ambient diffraction temperature: 264.98 ± 0.18 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No