Information card for entry 7710706

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: 11.5697 ± 0.0002 Å
• b: 17.756 ± 0.0006 Å
• c: 24.6362 ± 0.0003 Å
• α: 94.3452 ± 0.0019°
• β: 90.0311 ± 0.0013°
• γ: 99.536 ± 0.002°
• Cell volume: 4976.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.156
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.3162
• Weighted residual factors for all reflections included in the refinement: 0.3437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No