Information card for entry 7707557

Structure parameters

• Formula: C146 H177 N7 Na O13 Sc4
• Calculated formula: C146 H171 N7 Na O13 Sc4
• SMILES: c12c3cc(cc1Cc1c4c(cc(c1)C(C)(C)C)Cc1c5c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C3)O[Sc]1367[O]2[Na]2([O]8c9c%10Cc%11c%12c(Cc%13c%14c(Cc%15c(c(cc(c%15)C(C)(C)C)Cc9cc(c%10)C(C)(C)C)[O]6[Sc]698([O]%14[Sc]8([N]#CC)([N]#CC)([N]#CC)([O]53)[O]3c5c%10Cc%11c%15c(cc(c%11)C(C)(C)C)Cc%11c%16c(Cc%17c(c(Cc5cc(c%10)C(C)(C)C)cc(c%17)C(C)(C)C)O[Sc]3([O]41)([O]6%15)([O]2%16)[O]798)cc(c%11)C(C)(C)C)O%12)cc(c%13)C(C)(C)C)cc(c%11)C(C)(C)C)[N]#CC)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C
• 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: 17.3399 ± 0.0012 Å
• b: 40.5252 ± 0.0016 Å
• c: 22.5953 ± 0.001 Å
• α: 90°
• β: 109.804 ± 0.006°
• γ: 90°
• Cell volume: 14938.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1631
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.3189
• Weighted residual factors for all reflections included in the refinement: 0.3559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No