Information card for entry 4502770

Structure parameters

• Common name: FINISRKRK794ETPY
• Formula: C54 H57 N3 O11
• Calculated formula: C54 H55 N3 O10.5
• 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: 11.2472 ± 0.0007 Å
• b: 29.1857 ± 0.0017 Å
• c: 14.4448 ± 0.0009 Å
• α: 90°
• β: 95.764 ± 0.003°
• γ: 90°
• Cell volume: 4717.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No