Information card for entry 7104698

Structure parameters

• Common name: DiOPr Cal4 Tri Acid Py
• Formula: C42 H40 N O10.5
• Calculated formula: C42 H40 N O10.5
• Title of publication: Modulation of nanotube packing through the controlled self-assembly of tris-p-carboxylatocalix[4]arenes.
• Authors of publication: Kennedy, Stuart; Dalgarno, Scott J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 35
• Pages of publication: 5275 - 5277
• a: 46.279 ± 0.002 Å
• b: 46.279 ± 0.002 Å
• c: 12.467 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23124 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2861
• Residual factor for significantly intense reflections: 0.1406
• Weighted residual factors for significantly intense reflections: 0.3545
• Weighted residual factors for all reflections included in the refinement: 0.4184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No