Information card for entry 7151359

Structure parameters

• Formula: C48 H48 O12
• Calculated formula: C48 H48 O12
• SMILES: O1Cc2c(OCC(=O)OCC)c(c3c(c2)cccc3)COCc2c(OCC(=O)OCC)c(COCc3c(OCC(=O)OCC)c(C1)c1ccccc1c3)c1ccccc1c2
• Title of publication: Ester derivatives of hexahomotrioxacalix[3]naphthalenes: conformational and binding properties with alkali metal cations
• Authors of publication: Ashram, Muhammad; Mizyed, Shehadeh; Georghiou, Paris E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 599
• a: 17.092 ± 0.002 Å
• b: 30.493 ± 0.003 Å
• c: 16.382 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8538.1 ± 1.7 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections: 1.571
• Goodness-of-fit parameter for all reflections included in the refinement: 2.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No