Information card for entry 7200706

Structure parameters

• Formula: C40 H50 Cl4 N12 O4 Zn2
• Calculated formula: C40 H50 Cl4 N12 O4 Zn2
• SMILES: c1c2NC(=O)NCCCCNC(=O)Nc3ccc[n]([Zn]([n]4cc(ccc4)NC(=O)NCCCCNC(=O)Nc4ccc[n]([Zn]([n]1ccc2)(Cl)Cl)c4)(Cl)Cl)c3.c1c(cccc1C)C
• Title of publication: Metallomacrocycle or helix: Supramolecular isomerism in bis(pyridylurea) metal complexes
• Authors of publication: Liang, Jianjun; Wu, Biao; Jia, Chuandong; Yang, Xiao-Juan
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 975
• a: 12.965 ± 0.003 Å
• b: 40.535 ± 0.008 Å
• c: 8.8052 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4627.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No