Information card for entry 7707555

Structure parameters

• Formula: C104 H143.5 N4.5 O11.5 S3.5 Sc
• Calculated formula: C97 H131.5 N1.5 O11 S3 Sc
• Title of publication: Scandium calix[<i>n</i>]arenes (<i>n</i> = 4, 6, 8): structural, cytotoxicity and ring opening polymerization studies.
• Authors of publication: Alshamrani, Abdullah Fahad A.; Santoro, Orlando; Prior, Timothy J.; Alamri, Mohammed A.; Stasiuk, Graeme J.; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 24
• Pages of publication: 8302 - 8306
• a: 16.6936 ± 0.0002 Å
• b: 18.2801 ± 0.0003 Å
• c: 37.5436 ± 0.0006 Å
• α: 101.976 ± 0.0013°
• β: 90.0656 ± 0.0013°
• γ: 110.822 ± 0.0013°
• Cell volume: 10440.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No