Information card for entry 7242344

Structure parameters

• Formula: C18 H17 Br2 Fe N6 O2
• Calculated formula: C18 H17 Br2 Fe N6 O2
• SMILES: [Fe]1234(Oc5c(C=[N]4CC[NH]3CC[N]2=Cc2c(ccc(c2)Br)O1)cc(cc5)Br)N=N#N
• 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: 12.7967 ± 0.001 Å
• b: 9.4429 ± 0.0007 Å
• c: 17.7657 ± 0.0014 Å
• α: 90°
• β: 108.017 ± 0.003°
• γ: 90°
• Cell volume: 2041.5 ± 0.3 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: 0.0498
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No