Information card for entry 4502768

Structure parameters

• Common name: FINISHSRKRK792Pic
• Formula: C57 H56 N4 O10
• Calculated formula: C57 H56 N4 O10
• SMILES: Oc1c2cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc(c1O)Cc1cccc(c1OC)C2)C(=O)O)C(=O)O)C(=O)O.n1ccccc1C.n1ccccc1C.n1ccccc1C.n1ccccc1C
• 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: 11.937 ± 0.003 Å
• b: 14.598 ± 0.004 Å
• c: 15.987 ± 0.005 Å
• α: 74.45 ± 0.004°
• β: 74.169 ± 0.004°
• γ: 81.683 ± 0.004°
• Cell volume: 2574.4 ± 1.3 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: 0.1423
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.3194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No