Information card for entry 7712945

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: 8.4217 ± 0.0004 Å
• b: 8.6528 ± 0.0004 Å
• c: 37.3757 ± 0.0017 Å
• α: 90°
• β: 93.077 ± 0.002°
• γ: 90°
• Cell volume: 2719.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No