Information card for entry 7104700

Structure parameters

• Common name: DiOEt C4 Tri Acid Py
• Formula: C51 H48 N2 O10
• Calculated formula: C51 H48 N2 O10
• 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: 11.517 ± 0.004 Å
• b: 12.125 ± 0.004 Å
• c: 15.363 ± 0.005 Å
• α: 90.829 ± 0.012°
• β: 95.031 ± 0.01°
• γ: 99.029 ± 0.01°
• Cell volume: 2109.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No