Information card for entry 1506033

Structure parameters

• Chemical name: hexyl bromo calixarene, dichloromethane
• Formula: C53 H62 Br4 Cl2 O8
• Calculated formula: C53 H62 Br4 Cl2 O8
• SMILES: ClCCl.c1(Br)c2OCOc3c(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: 10.4432 ± 0.0015 Å
• b: 15.049 ± 0.002 Å
• c: 16.32 ± 0.002 Å
• α: 90°
• β: 97.977 ± 0.003°
• γ: 90°
• Cell volume: 2540 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No