Information card for entry 7712946

Structure parameters

• Formula: C24 H22 B2 F8 Fe N10
• Calculated formula: C24 H22 B2 F8 Fe N10
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)cc(c5)C)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Proficient multivariate approach for iron(II) spin crossover behaviour modelling in the solid state
• Authors of publication: Marchi, Lorenzo; Fantuzzi, Simone; Cingolani, Andrea; Messori, Alessandro; Mazzoni, Rita; Zacchini, Stefano; Cocchi, Marina; Rigamonti, Luca
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.5193 ± 0.0009 Å
• b: 8.6032 ± 0.0009 Å
• c: 39.031 ± 0.004 Å
• α: 90°
• β: 91.125 ± 0.004°
• γ: 90°
• Cell volume: 2860.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No