Information card for entry 7714340

Structure parameters

• Formula: C36 H28 Cl2 F3 Fe N4 O7 S
• Calculated formula: C36 H28 Cl2 F3 Fe N4 O7 S
• 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: 12.3692 ± 0.0005 Å
• b: 12.4482 ± 0.0004 Å
• c: 12.9361 ± 0.0005 Å
• α: 74.641 ± 0.003°
• β: 80.008 ± 0.003°
• γ: 63.54 ± 0.004°
• Cell volume: 1715.93 ± 0.13 ų
• Cell temperature: 280.01 ± 0.1 K
• Ambient diffraction temperature: 280.01 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No