Information card for entry 7055824

Structure parameters

• Formula: C28 H30 Br2 N6 O6 Zn
• Calculated formula: C28 H30 Br2 N6 O6 Zn
• SMILES: c1cc(cc[n]1[Zn](Br)([n]1ccc(cc1)C(=O)N/N=C/c1ccc(O)cc1)Br)C(=O)N/N=C/c1ccc(O)cc1.OC.OC
• Title of publication: Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study
• Authors of publication: Mahmoudi, Ghodrat; Afkhami, Farhad Akbari; Jena, Himanshu Sekhar; Nematollahi, Parisa; Esrafili, Mehdi D.; Garczarek, Piotr; Van Hecke, Kristof; Servati Gargari, Masoumeh; Kirillov, Alexander M.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10116
• a: 7.67182 ± 0.00017 Å
• b: 12.9965 ± 0.0003 Å
• c: 30.545 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3045.54 ± 0.13 ų
• Cell temperature: 122 ± 30 K
• Ambient diffraction temperature: 122 ± 30 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No