Information card for entry 4502761

Structure parameters

• Common name: FINSRKRK783PIC
• Formula: C68 H76 N4 O12
• Calculated formula: C68 H76 N4 O12
• SMILES: O=C(O)c1cc2c(c(c1)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)O)C(=O)O)C(=O)O)OCCC.c1ccc(cn1)C.c1ccc(cn1)C.c1ccc(cn1)C.c1ccc(cn1)C
• Title of publication: Pyridine Directed Assembly of Tetra-O-Alkylp-Carboxylatocalix[4]arenes
• Authors of publication: Kennedy, Stuart; 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: 679
• a: 13.2896 ± 0.0013 Å
• b: 15.9321 ± 0.0017 Å
• c: 17.1668 ± 0.0018 Å
• α: 101.81 ± 0.004°
• β: 108.571 ± 0.004°
• γ: 109.794 ± 0.004°
• Cell volume: 3036.4 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No