Information card for entry 7714339

Structure parameters

• Formula: C34.1 H27.4 B F4 Fe I N4 O4.1
• Calculated formula: C33 H23 B F4 Fe I N4 O3
• 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: 10.8316 ± 0.0005 Å
• b: 12.4983 ± 0.0006 Å
• c: 12.826 ± 0.0008 Å
• α: 104.192 ± 0.005°
• β: 99.345 ± 0.004°
• γ: 94.337 ± 0.004°
• Cell volume: 1648.87 ± 0.16 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 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: 0.0903
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No