Information card for entry 1501888

Structure parameters

• Formula: C58 H44 N8 O10 S4
• Calculated formula: C58 H44 N8 O10 S4
• SMILES: CSc1nc2Oc3cccc(c3)Oc3cccc(c3)Oc3cc(Oc4cc(C)cc(c4)Oc4cc(Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc(n1)c2)cc(C)c8)nc(n7)SC)ccc6)ccc5)nc(n4)SC)nc(n3)SC
• Title of publication: Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state structures.
• Authors of publication: Van Rossom, Wim; Robeyns, Koen; Ovaere, Magriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 23.242 ± 0.002 Å
• b: 7.8358 ± 0.0007 Å
• c: 30.029 ± 0.003 Å
• α: 90°
• β: 92.897 ± 0.003°
• γ: 90°
• Cell volume: 5461.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No