Information card for entry 7050362

Structure parameters

• Common name: 2-benzyloxy-4,6-dimethyl-5-cyanobenzaldehyde
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 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: 7.574 ± 0.001 Å
• b: 8.315 ± 0.001 Å
• c: 12.782 ± 0.002 Å
• α: 84.56 ± 0.01°
• β: 79.32 ± 0.01°
• γ: 63.27 ± 0.01°
• Cell volume: 706.44 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No