Information card for entry 4502771

Structure parameters

• Common name: FINISHSRKRK752Pic
• Formula: C112 H115 N7 O21
• Calculated formula: C112 H113 N7 O21
• 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: 16.591 ± 0.0017 Å
• b: 16.9911 ± 0.0017 Å
• c: 20.657 ± 0.002 Å
• α: 87.571 ± 0.002°
• β: 69.483 ± 0.002°
• γ: 65.087 ± 0.002°
• Cell volume: 4908.2 ± 0.9 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: 0.0943
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No