Information card for entry 7050363

Structure parameters

• Chemical name: 2-methoxy-4,6-dimethyl-5-cyanobenzaldehyde -pentane solvate
• Formula: C16 H23 N O2
• Calculated formula: C16 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: 12.3728 ± 0.0013 Å
• b: 24.512 ± 0.003 Å
• c: 3.9548 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1795
• 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: Yes
• Has Fobs: No