Information card for entry 2202717

Structure parameters

• Formula: C72 H72 Br8 O10
• Calculated formula: C72 H72 Br8 O10
• SMILES: C1CCCO1.C1CCCO1.COc1c2cc(cc1Cc1cc(Br)cc(c1OC)Cc1cc(Br)cc(c1OC)Cc1cc(Br)cc(c1OC)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(Br)c5)OC)cc(Br)c4)OC)cc(Br)c3)OC)cc(c1)Br)OC)Br
• Title of publication: A new pseudopolymorph of 5,11,17,23,29,35,41,47-octabromo-49,50,51,52,53,54,55,56-octamethoxycalix[8]arene
• Authors of publication: Bolte, Michael; .; Brusko, Vasiliy; Böhmer, Volker; .
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1691 - o1693
• a: 9.0636 ± 0.0007 Å
• b: 26.2897 ± 0.0015 Å
• c: 15.1205 ± 0.0011 Å
• α: 90°
• β: 93.287 ± 0.006°
• γ: 90°
• Cell volume: 3597 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes