Information card for entry 8102192

Structure parameters

• Chemical name: 5,17-dibromo-25,26,27,28-tetramethoxycalix[4]arene
• Formula: C32 H30 Br2 O4
• Calculated formula: C32 H30 Br2 O4
• SMILES: Brc1cc2c(OC)c(Cc3c(OC)c(Cc4c(OC)c(Cc5c(OC)c(C2)ccc5)cc(Br)c4)ccc3)c1
• Title of publication: Crystal structure of 5,17-dibromo-25,26,27,28-tetramethoxycalix[4] arene, C~32~H~30~Br~2~O~4~
• Authors of publication: Hu, Xiao-Jun; Zhang, Pin; Li, Yong; Yang, Hai-Jun; Wang, Ru-Ji
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 405 - 406
• a: 11.9369 ± 0.0018 Å
• b: 12.3316 ± 0.0013 Å
• c: 20.268 ± 0.002 Å
• α: 90°
• β: 106.197 ± 0.012°
• γ: 90°
• Cell volume: 2865.1 ± 0.6 ų
• Cell temperature: 293 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No