Information card for entry 7240960

Structure parameters

• Formula: C24 H34 Cl Fe N4 O6
• Calculated formula: C24 H34 Cl Fe N4 O6
• SMILES: [Fe]1234(Oc5c(cccc5OC)C=[N]1CC[NH]3CCO)[NH](CC[N]4=Cc1c(O2)c(OC)ccc1)CCO.[Cl-]
• Title of publication: A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III)complexes
• Authors of publication: Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.866 ± 0.009 Å
• b: 10.754 ± 0.009 Å
• c: 13.6 ± 0.012 Å
• α: 96.95 ± 0.02°
• β: 108.18 ± 0.02°
• γ: 109.27 ± 0.02°
• Cell volume: 1253.1 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1737
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No