Information card for entry 7150999

Structure parameters

• Formula: C88 H129 Cl2 N9 O19 Zn
• Calculated formula: C88 H127 Cl2 N9 O19 Zn
• SMILES: [Zn]12([n]3ccn(c3COc3c4cc(cc3Cc3cc(cc(c3OC)Cc3c(c(cc(c3)C(C)(C)C)Cc3c(c(cc(c3)N)Cc3c(c(cc(c3)C(C)(C)C)Cc3cc(cc(c3OC)C4)N)OCc3[n]2ccn3C)OC)OCc2[n]1ccn2C)N)C(C)(C)C)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CCOCC.CCOCC.CCOCC.CCOCC
• 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: 16.4885 ± 0.0003 Å
• b: 26.3581 ± 0.0006 Å
• c: 23.3178 ± 0.0005 Å
• α: 90°
• β: 109.279 ± 0.001°
• γ: 90°
• Cell volume: 9565.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No