Information card for entry 7124158

Structure parameters

• Formula: C73 H78 Cl4 Fe2 N20 O39
• Calculated formula: C70 H72 Cl4 Fe2 N20 O38
• Title of publication: Spin-crossover iron (II) complex showing thermal hysteresis around room temperature with symmetry breaking and an unusually high T(LIESST) of 120 K.
• Authors of publication: Clemente Leon, Miguel; García-López, Víctor; Palacios-Corella, Mario; Cardona-Serra, Salvador; Coronado, Eugenio
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.8517 ± 0.0004 Å
• b: 18.4107 ± 0.0004 Å
• c: 19.5908 ± 0.0004 Å
• α: 88.715 ± 0.002°
• β: 88.876 ± 0.002°
• γ: 89.761 ± 0.002°
• Cell volume: 4633.3 ± 0.2 ų
• Cell temperature: 300.05 ± 0.1 K
• Ambient diffraction temperature: 300.05 ± 0.1 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: 0.1883
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No