Information card for entry 7714334

Structure parameters

• Formula: C33.8 H26.2 B F4 Fe I N4 O3.8
• Calculated formula: C33.8 H26.2 B F4 Fe I N4 O3.8
• Title of publication: Improving Spin Crossover Characteristics in Heteroleptic [FeIII(qsal-5-I)(qsal-5-OMe)]A Complexes
• Authors of publication: Díaz-Torres, Raúl; Gómez-Coca, Silvia; Ruiz, Eliseo; Harding, Phimphaka; Harding, David J.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.7366 ± 0.0003 Å
• b: 12.3118 ± 0.0002 Å
• c: 12.7998 ± 0.0003 Å
• α: 103.907 ± 0.002°
• β: 98.433 ± 0.002°
• γ: 96.219 ± 0.002°
• Cell volume: 1606.35 ± 0.07 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2776
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No