Information card for entry 4324815

Structure parameters

• Formula: C74 H85 N9 O Zn2
• Calculated formula: C74 H85 N9 O Zn2
• SMILES: [Zn]1234[OH][Zn]567[N]8c9cccc%10cc%11cccc(c%11cc9%10)[N]4=Cc4ccc(C(c9ccc(C=[N]1c1cccc%10cc%11cccc(c%11cc1%10)[N]7=Cc1ccc(C(c7ccc(C=8)n57)(CC)CC)n61)n29)(CC)CC)n34.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Selective Anion Binding by a Cofacial Binuclear Zinc Complex of a Schiff-Base Pyrrole Macrocycle
• Authors of publication: Aline M. J. Devoille; Patricia Richardson; Nathan L. Bill; Jonathan L. Sessler; Jason B. Love
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3116 - 3126
• a: 20.593 ± 0.003 Å
• b: 15.3523 ± 0.0017 Å
• c: 21.653 ± 0.003 Å
• α: 90°
• β: 111.061 ± 0.007°
• γ: 90°
• Cell volume: 6388.3 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1217
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No