Information card for entry 7012022

Structure parameters

• Chemical name: 5,11,17,23-tetrakis-(1,1,3,3-tetramethylbutyl)-25,26,27,28- tetra(carboxymethoxy)calix[4]arene
• Formula: C72.75 H115.5 O17
• Calculated formula: C72.75 H115 O17
• Title of publication: Crystallization of (012) oriented calcite single crystals underneath monolayers of tetra(carboxymethoxy)calix[4]arenes
• Authors of publication: Volkmer, Dirk; Fricke, Marc; Vollhardt, Dieter; Siegel, Stefan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 4547
• a: 12.2924 ± 0.0005 Å
• b: 12.8365 ± 0.0005 Å
• c: 25.2557 ± 0.0011 Å
• α: 97.251 ± 0.001°
• β: 93.337 ± 0.001°
• γ: 107.202 ± 0.001°
• Cell volume: 3757.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No