Information card for entry 4349753

Structure parameters

• Formula: C24 H22 Cl2 Fe N10 O8
• Calculated formula: C24 H22 Cl2 Fe N10 O8
• SMILES: [Fe]1234([n]5n(ccc5C)c5[n]1c(ccc5)c1[n]2[nH]cc1)[n]1n(ccc1C)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: 41.29 ± 0.009 Å
• b: 8.0448 ± 0.0015 Å
• c: 17.843 ± 0.004 Å
• α: 90°
• β: 108.946 ± 0.014°
• γ: 90°
• Cell volume: 5606 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No