Information card for entry 7710704

Structure parameters

• Formula: C111 H144.5 N7.5 O12 Zn3
• Calculated formula: C100 H128 N2 O12 Zn3
• 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: 18.65096 ± 0.00009 Å
• b: 23.45772 ± 0.00011 Å
• c: 25.30949 ± 0.00011 Å
• α: 90°
• β: 105.081 ± 0.0011°
• γ: 90°
• Cell volume: 10691.8 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No