Information card for entry 7153708

Structure parameters

• Common name: para hexa nitro calix[6]arene TMPA, acetone solvate
• Formula: C74.05 H69.11 N11 O25.68
• Calculated formula: C74.053 H69.11 N11 O25.683
• Title of publication: An induced-fit process through mechanical pivoting of aromatic walls in host-guest chemistry of calix[6]arene aza-cryptands.
• Authors of publication: Brugnara, Andrea; Fusaro, Luca; Luhmer, Michel; Prangé, Thierry; Colasson, Benoit; Reinaud, Olivia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2754 - 2760
• a: 15.502 ± 0.001 Å
• b: 13.181 ± 0.001 Å
• c: 40.203 ± 0.001 Å
• α: 90°
• β: 96.52 ± 0.05°
• γ: 90°
• Cell volume: 8161.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.982 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No