Information card for entry 4502772

Structure parameters

• Common name: FINISHSRKRK754PIC
• Formula: C124 H127 N9 O20
• Calculated formula: C124 H127 N9 O20
• Title of publication: Pyridine Directed Assembly of Di-O-Alkyl-tris-p-Carboxylatocalix[4]arenes
• Authors of publication: Kennedy, Stuart; Dodgson, India E.; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 688
• a: 10.0957 ± 0.0006 Å
• b: 22.2197 ± 0.0013 Å
• c: 24.6893 ± 0.0015 Å
• α: 79.318 ± 0.002°
• β: 83.082 ± 0.002°
• γ: 78.796 ± 0.002°
• Cell volume: 5318.2 ± 0.6 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: 0.0925
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No