Information card for entry 7050364

Structure parameters

• Chemical name: 2-methoxy-4,6-dimethyl-5-cyanobenzaldehyde
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• Title of publication: First example of a helical nanotube sustained by weak C-H∙∙∙O/N hydrogen bonds: Remarkable self-assembly of an o-anisaldehyde
• Authors of publication: J. Narasimha Moorthy; R.Natarajan; Prasenjit Mal; P.Venugopalan
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• a: 7.8375 ± 0.0014 Å
• b: 10.1625 ± 0.0018 Å
• c: 12.272 ± 0.002 Å
• α: 82.819 ± 0.003°
• β: 83.055 ± 0.003°
• γ: 82.805 ± 0.003°
• Cell volume: 956.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No