Information card for entry 7151001

Structure parameters

• Formula: C79 H96 Cl2 N10 O14 Zn
• Calculated formula: C79 H96 Cl2 N10 O14 Zn
• SMILES: [Zn]12([n]3ccn(c3COc3c4cc(cc3Cc3cc(cc(c3OC)Cc3cc(cc(c3OCc3n(cc[n]13)C)Cc1cc(cc(Cc3c(OCc5[n]2ccn5C)c(cc(c3)C(C)(C)C)Cc2cc(cc(c2OC)C4)N)c1OC)N)C(C)(C)C)N)C(C)(C)C)C)[NH2]Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Spectacular induced-fit process for guest binding by a calix[6]arene Zn(ii) funnel complex
• Authors of publication: Coquière, David; Marrot, Jérôme; Reinaud, Olivia
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3930 - 3934
• a: 19.874 ± 0.003 Å
• b: 25.382 ± 0.004 Å
• c: 23.188 ± 0.003 Å
• α: 90°
• β: 114.988 ± 0.006°
• γ: 90°
• Cell volume: 10602 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.191
• Residual factor for significantly intense reflections: 0.1406
• Weighted residual factors for significantly intense reflections: 0.3437
• Weighted residual factors for all reflections included in the refinement: 0.3715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No