Information card for entry 1506035

Structure parameters

• Chemical name: NS 14 pentyl calixarene (+ octanedioic acid)
• Formula: C75.5 H90 N4 O11.5
• Calculated formula: C75.5 H90 N4 O11.5
• SMILES: CO.CO.CO.CO.c1(c2OCOc3c(c4OCOc5c(c6OCOc7c(c8OCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC)c1cnccc1)c1cnccc1)c1cnccc1)c1cnccc1
• 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: 23.356 ± 0.0016 Å
• b: 22.1519 ± 0.0016 Å
• c: 25.5165 ± 0.0016 Å
• α: 90°
• β: 94.302 ± 0.004°
• γ: 90°
• Cell volume: 13164.5 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2531
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No