Information card for entry 7714332

Structure parameters

• Formula: C35 H31 Fe I N5 O8
• Calculated formula: C35 H31 Fe I N5 O8
• 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: 12.0122 ± 0.0003 Å
• b: 12.2552 ± 0.0002 Å
• c: 12.7554 ± 0.0002 Å
• α: 80.399 ± 0.002°
• β: 69.404 ± 0.002°
• γ: 69.419 ± 0.002°
• Cell volume: 1643.55 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0721
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No