Information card for entry 7710705

Structure parameters

• Formula: C56 H79 N O4
• Calculated formula: C56 H79 N O4
• SMILES: O(c1c2cc(cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCCCCC)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)C(C)(C)C)CCCCC.N#CC
• Title of publication: Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening polymerization studies.
• Authors of publication: Xing, Tian; Frese, Josef W. A.; Derbyshire, Max; Glenister, Mollie A.; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 19.6259 ± 0.0002 Å
• b: 11.52628 ± 0.00009 Å
• c: 23.5831 ± 0.0003 Å
• α: 90°
• β: 110.106 ± 0.0013°
• γ: 90°
• Cell volume: 5009.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No