Information card for entry 7151000

Structure parameters

• Formula: C82 H102 Cl2 N10 O16 Zn
• Calculated formula: C82 H102 Cl2 N10 O16 Zn
• SMILES: [Zn]12([n]3ccn(c3COc3c4cc(cc3Cc3cc(cc(c3OC)Cc3cc(cc(c3OCc3[n]2ccn3C)Cc2cc(cc(c2OC)Cc2cc(cc(c2OCc2n(cc[n]12)C)Cc1cc(cc(c1OC)C4)N)C(C)(C)C)N)C(C)(C)C)N)C(C)(C)C)C)[NH2]CCc1ccc(c(c1)OC)OC.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: 16.0388 ± 0.0006 Å
• b: 16.3548 ± 0.0007 Å
• c: 20.0055 ± 0.0009 Å
• α: 75.968 ± 0.002°
• β: 78.527 ± 0.002°
• γ: 88.231 ± 0.002°
• Cell volume: 4988.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No