Information card for entry 7714336

Structure parameters

• Formula: C36 H28 Cl2 F3 Fe N4 O7 S
• Calculated formula: C36 H28 Cl2 F3 Fe N4 O7 S
• SMILES: [Fe]1234(Oc5c(C=[N]2c2cccc6ccc[n]1c26)cc(OC)cc5)Oc1c(C=[N]4c2c4[n]3cccc4ccc2)cc(OC)cc1.ClCCl.S(=O)(=O)([O-])C(F)(F)F
• 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: 12.3329 ± 0.0003 Å
• b: 12.3551 ± 0.0002 Å
• c: 12.8195 ± 0.0003 Å
• α: 79.96 ± 0.002°
• β: 74.257 ± 0.002°
• γ: 63.718 ± 0.002°
• Cell volume: 1682.41 ± 0.07 ų
• Cell temperature: 151 ± 3 K
• Ambient diffraction temperature: 151 ± 3 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: 0.0523
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No