Information card for entry 7206756

Structure parameters

• Formula: C138 H90 Cl12 N18 Zn6
• Calculated formula: C138 H90 Cl12 N18 Zn6
• SMILES: c1cc2cc[n]1[Zn](Cl)([n]1ccc(c3nc(c4cc[n](cc4)[Zn]([n]4ccc(c5nc(c6cc[n](cc6)[Zn]([n]6ccc(c7cc(cc(c8cc[n](cc8)[Zn]([n]8ccc(c9nc(c%10cc[n](cc%10)[Zn]([n]%10ccc(c%11nc(c%12cc[n](cc%12)[Zn]([n]%12ccc(c%13cc(cc2n%13)c2ccc(cc2)C#C)cc%12)(Cl)Cl)cc(c%11)c2ccc(cc2)C#C)cc%10)(Cl)Cl)cc(c9)c2ccc(cc2)C#C)cc8)(Cl)Cl)n7)c2ccc(cc2)C#C)cc6)(Cl)Cl)cc(c5)c2ccc(cc2)C#C)cc4)(Cl)Cl)cc(c3)c2ccc(cc2)C#C)cc1)Cl
• Title of publication: Zinc(ii) coordination polymers, metallohexacycles and metallocapsules—do we understand self-assembly in metallosupramolecular chemistry: algorithms or serendipity?
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6864
• a: 8.793 ± 0.002 Å
• b: 23.662 ± 0.006 Å
• c: 24.672 ± 0.006 Å
• α: 68.897 ± 0.019°
• β: 87.31 ± 0.02°
• γ: 80.27 ± 0.02°
• Cell volume: 4720 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7206755
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No