Information card for entry 7055775

Structure parameters

• Formula: C53 H50 Cl2 O8
• Calculated formula: C53 H50 Cl2 O8
• SMILES: ClCCl.O(c1c2cc(c3cc(OC)ccc13)Cc1cc(c3cc(OC)ccc3c1OC)Cc1cc(c(OC)c3ccc(OC)cc13)Cc1cc(c3cc(OC)ccc3c1OC)C2)C
• Title of publication: Calixarenes with naphthalene units: calix[4]naphthalenes and hybrid[4]arenes
• Authors of publication: Boinski, T.; Cieszkowski, A.; Rosa, B.; Leśniewska, B.; Szumna, A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8892
• a: 12.8554 ± 0.0006 Å
• b: 13.0685 ± 0.0006 Å
• c: 13.4125 ± 0.0006 Å
• α: 85.321 ± 0.004°
• β: 83.005 ± 0.004°
• γ: 82.019 ± 0.004°
• Cell volume: 2210.08 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No