Information card for entry 1513377

Structure parameters

• Formula: C28 H20 O4
• Calculated formula: C28 H20 O4
• SMILES: Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
• Title of publication: Structural Features and Thermal Stability of 25,26,27,28-Tetrahydroxycalix[4]arene Molecular Complexes with Solvents
• Authors of publication: Surov, Oleg V.; Voronova, Marina I.; Barannikov, Vladimir P.; Shaposhnikov, Gennady P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 1
• Pages of publication: 338
• a: 14.766 ± 0.0017 Å
• b: 14.766 ± 0.0017 Å
• c: 17.858 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3372 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No