Information card for entry 4516263

Structure parameters

• Formula: C35.5 H53 Cl N O6.5
• Calculated formula: C35.5 H53 Cl N O6.5
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.c1(c(c(cc(c1)c1ccc(cc1)c1cc(c(c(c1)O)O)O)O)O)O.[Cl-].O=C(C)C
• Title of publication: Layered 2D Sheetlike Supramolecular Polymers Formed by O‒H···Anion Hydrogen Bonds
• Authors of publication: White, Nicholas G.; Carta, Veronica; MacLachlan, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1540
• a: 13.443 ± 0.002 Å
• b: 19.383 ± 0.003 Å
• c: 13.671 ± 0.002 Å
• α: 90°
• β: 105.615 ± 0.003°
• γ: 90°
• Cell volume: 3430.7 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0342
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No