Information card for entry 7242860

Structure parameters

• Formula: C24 H17 Cl Fe N3 O6
• Calculated formula: C24 H17 Cl Fe N3 O6
• SMILES: [Fe]1234(Oc5c(C=[N]3c3cccc6ccc[n]2c36)cc(Cl)cc5)OC(=O)c2[n]4c(ccc2)C(=O)O1.OC
• Title of publication: Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(iii) complexes
• Authors of publication: Díaz-Torres, Raúl; Echeverría, Jorge; Loveday, Oliver; Harding, Phimphaka; Harding, David J.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 4069 - 4076
• a: 8.2215 ± 0.0002 Å
• b: 11.9651 ± 0.0003 Å
• c: 12.8982 ± 0.0003 Å
• α: 105.94 ± 0.002°
• β: 105.557 ± 0.002°
• γ: 104.264 ± 0.002°
• Cell volume: 1102.95 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No