Information card for entry 7711494

Structure parameters

• Formula: C73.35 H61.4 Cl4 Fe2 N18 O27.35
• Calculated formula: C73 H60 Cl4 Fe2 N18 O27
• Title of publication: Effect of Intermolecular Anionic Interactions on Spin Crossover of Two Triple-Stranded Dinuclear Fe(II) Complexes Showing Above Room Temperature Spin Transition
• Authors of publication: Athira, S.; Mondal, Dibya Jyoti; Shome, Shraoshee; Dey, Bijoy; Konar, Sanjit
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.451 ± 0.0005 Å
• b: 22.6406 ± 0.0007 Å
• c: 22.8857 ± 0.0008 Å
• α: 90°
• β: 95.903 ± 0.002°
• γ: 90°
• Cell volume: 7963.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.2893
• Weighted residual factors for all reflections included in the refinement: 0.3357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No