Information card for entry 1506032

Structure parameters

• Chemical name: hexyl bromo calixarene, acetonitrile
• Formula: C54 H63 Br4 N O8
• Calculated formula: C54 H63 Br4 N O8
• SMILES: N#CC.Brc1c2OCOc3c(Br)c4OCOc5c(Br)c6OCOc7c(Br)c8OCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC
• Title of publication: C-pentyltetra(3-pyridyl)cavitand: a versatile building block for the directed assembly of hydrogen-bonded heterodimeric capsules.
• Authors of publication: Aakeröy, Christer B; Schultheiss, Nate; Desper, John
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2607 - 2610
• a: 10.7767 ± 0.0007 Å
• b: 11.674 ± 0.0007 Å
• c: 20.8192 ± 0.0013 Å
• α: 80.392 ± 0.004°
• β: 86.826 ± 0.004°
• γ: 76.503 ± 0.003°
• Cell volume: 2510.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No