Information card for entry 2011195

Structure parameters

• Chemical name: 4,4-dimethylaminocinnamaldehyde
• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: O=C/C=C/c1ccc(N(C)C)cc1
• Title of publication: A combinatorial chemistry approach to new materials for nonlinear optics. II. 4,4-Dimethylaminocinnamaldehyde and a molecular complex of 4-methoxycinnamaldehyde with 2,4-dinitroaniline
• Authors of publication: Nesterov, Vladimir N.; Timofeeva, Tatiana V.; Antipin, Mikhail Yu.; Clark, Ronald D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 976 - 978
• a: 10.04 ± 0.006 Å
• b: 7.733 ± 0.003 Å
• c: 25.62 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1989.1 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.173
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes