Information card for entry 7024272

Structure parameters

• Common name: Formyl OPr C4 Cone
• Formula: C44 H48 O8
• Calculated formula: C44 H48 O8
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C=O)C=O)C=O)C=O)CCC
• Title of publication: Versatile assembly of p-carboxylatocalix[4]arene-O-alkyl ethers.
• Authors of publication: Kennedy, Stuart; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 384 - 387
• a: 12.6194 ± 0.0008 Å
• b: 17.1198 ± 0.0011 Å
• c: 17.4385 ± 0.001 Å
• α: 90°
• β: 98.95 ± 0.002°
• γ: 90°
• Cell volume: 3721.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No