Information card for entry 7115707

Structure parameters

• Common name: 2-NP
• Formula: C27 H36 Br N O3
• Calculated formula: C27 H36 Br N O3
• SMILES: [Br-].O.O=C(OCc1cc2ccccc2cc1)CCCCCCCCCC[n+]1ccccc1
• Title of publication: Host-guest interaction manipulated self-assembly of pyridinium-tailored naphthalene
• Authors of publication: Peiyi Wang; Yuan Lin; Mark Smith; Sheng Feng; Baoan Song; Song Yang; Jun Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11950
• a: 7.548 ± 0.0011 Å
• b: 8.2091 ± 0.0012 Å
• c: 20.886 ± 0.003 Å
• α: 92.198 ± 0.003°
• β: 95.579 ± 0.003°
• γ: 101.425 ± 0.003°
• Cell volume: 1260.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No