Information card for entry 7055825

Structure parameters

• Formula: C56 H60 Cl8 N12 O12 Zn4
• Calculated formula: C52 H44 Cl8 N12 O8 Zn4
• SMILES: c1[n]2ccc(c1)C(N/N=C/c1ccc(O)cc1)=[O][Zn]([n]1ccc(cc1)C(N/N=C/c1ccc(O)cc1)=[O][Zn]([n]1ccc(cc1)C(N/N=C/c1ccc(O)cc1)=[O][Zn]([n]1ccc(cc1)C(N/N=C/c1ccc(O)cc1)=[O][Zn]2(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl
• 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: 22.0619 ± 0.0006 Å
• b: 22.0619 ± 0.0006 Å
• c: 7.3434 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3574.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No