Information card for entry 7242343

Structure parameters

• Formula: C20 H20 Cl3 Fe N4 O2
• Calculated formula: C20 H20 Cl3 Fe N4 O2
• SMILES: [Fe]1234(Cl)Oc5ccc(cc5C=[N]2CC[NH]3CC[N]4=Cc2cc(ccc2O1)Cl)Cl.C(#N)C
• Title of publication: Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding
• Authors of publication: Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1578 - 1587
• a: 13.642 ± 0.002 Å
• b: 12.843 ± 0.002 Å
• c: 13.658 ± 0.002 Å
• α: 90°
• β: 107.055 ± 0.005°
• γ: 90°
• Cell volume: 2287.7 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No