Information card for entry 8101964

Structure parameters

• Chemical name: 5,17-bis(N-tert-butylhydroxyamine)-11,23-dibromo-25,26,27,28- tetrapropoxycalix[4]arene
• Formula: C48 H64 Br2 N2 O6
• Calculated formula: C48 H64 Br2 N2 O6
• SMILES: Brc1cc2c(OCCC)c(Cc3c(OCCC)c(Cc4c(OCCC)c(Cc5c(OCCC)c(C2)cc(N(O)C(C)(C)C)c5)cc(Br)c4)cc(N(O)C(C)(C)C)c3)c1
• Title of publication: Crystal structure of 5,17-bis(N-tert-butylhydroxyamine)-11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene, C~48~H~64~Br~2~N~2~O~6~
• Authors of publication: Zhang, H.; Hu, X.-J.; Liu, J.-K.; 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: 2
• Pages of publication: 203 - 205
• a: 13.935 ± 0.003 Å
• b: 20.589 ± 0.003 Å
• c: 17.349 ± 0.004 Å
• α: 90°
• β: 99.09 ± 0.02°
• γ: 90°
• Cell volume: 4915.1 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1805
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No