Information card for entry 4000318

Structure parameters

• Formula: C21 H30 Cl N O2
• Calculated formula: C21 H30 Cl N O2
• SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)/C=C/c1ccccc1Cl
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 9.946 ± 0.002 Å
• b: 9.184 ± 0.007 Å
• c: 22.313 ± 0.004 Å
• α: 90°
• β: 96.77 ± 0.01°
• γ: 90°
• Cell volume: 2023.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoK/a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No