Information card for entry 7242861

Structure parameters

• Formula: C24 H17 Br Fe N3 O6
• Calculated formula: C24 H17 Br Fe N3 O6
• SMILES: Brc1cc2C=[N]3[Fe]45(Oc2cc1)(OC(=O)c1[n]5c(ccc1)C(=O)O4)[n]1cccc2cccc3c12.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: 12.2056 ± 0.0001 Å
• b: 9.3067 ± 0.0001 Å
• c: 18.8067 ± 0.0002 Å
• α: 90°
• β: 94.801 ± 0.001°
• γ: 90°
• Cell volume: 2128.83 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0489
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No