Information card for entry 4349757

Structure parameters

• Formula: C26 H26 Cl2 Fe N10 O8
• Calculated formula: C26 H26 Cl2 Fe N10 O8
• SMILES: [Fe]1234([n]5n(c(cc5C)C)c5[n]1c(ccc5)c1[n]2[nH]cc1)[n]1n(c(cc1C)C)c1[n]3c(ccc1)c1[n]4[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A probe of steric ligand substituent effects on the spin crossover of Fe(ii) complexes
• Authors of publication: Bartual-Murgui, C.; Vela, S.; Darawsheh, M.; Diego, R.; Teat, S. J.; Roubeau, O.; Aromí, G.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1374
• a: 8.2654 ± 0.0003 Å
• b: 37.8383 ± 0.0012 Å
• c: 9.5096 ± 0.0003 Å
• α: 90°
• β: 96.203 ± 0.002°
• γ: 90°
• Cell volume: 2956.7 ± 0.17 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: 0.0669
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No