Information card for entry 8101999

Structure parameters

• Chemical name: 5,11,17,23-tetrabromo-25,27-dihydroxy-26,28-dimethoxycalix[4]arene
• Formula: C30 H24 Br4 O4
• Calculated formula: C30 H24 Br4 O4
• SMILES: Brc1cc2c(OC)c(Cc3c(O)c(Cc4c(OC)c(Cc5c(O)c(C2)cc(Br)c5)cc(Br)c4)cc(Br)c3)c1
• Title of publication: Crystal structure of 5,11,17,23-tetrabromo-25,27-dihydroxy-26,28-dimethoxycalix [4]arene, C~30~H~24~Br~4~O~4~
• Authors of publication: Luo, Y.-H.; Hu, X.-J.; Liu, J.-K.; Zhang, H.; Li, Y.; Yang, H.-J.; Wang, R.-J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 327 - 328
• a: 9.8096 ± 0.0014 Å
• b: 27.121 ± 0.006 Å
• c: 11.41 ± 0.003 Å
• α: 90°
• β: 110.31 ± 0.014°
• γ: 90°
• Cell volume: 2846.9 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2429
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No