Information card for entry 8101825

Structure parameters

• Chemical name: 5,17-Dibromo-25,27-dimethoxy-26-benzoyloxy-28-hydroxycalix[4]arene
• Formula: C37 H34 Br2 O7
• Calculated formula: C37 H34 Br2 O7
• SMILES: Brc1cc2c(OC(=O)c3ccccc3)c(c1)Cc1c(OC)c(Cc3c(O)c(Cc4c(OC)c(C2)ccc4)cc(Br)c3)ccc1.O.O
• Title of publication: Crystal structure of 5,17-dibromo-25,27-dimethoxy-26-benzoyloxy-28- hydroxycalix[4]arene dihydrate, C~37~H~34~Br~2~O~5~ · 2H~2~O
• Authors of publication: F.-J. Yu; X.-J. Hu; Y. Li; H.-J. Yang; R.-J. Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 460 - 462
• a: 9.7444 ± 0.0013 Å
• b: 10.0592 ± 0.0014 Å
• c: 18.012 ± 0.002 Å
• α: 91.663 ± 0.01°
• β: 99.064 ± 0.01°
• γ: 104.536 ± 0.009°
• Cell volume: 1683.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No