Information card for entry 2011194

Structure parameters

• Chemical name: molecular complex of 4-methoxycinnamaldehyde with 2,4-dinitroaniline
• Formula: C16 H15 N3 O6
• Calculated formula: C16 H15 N3 O6
• SMILES: O=C/C=C/c1ccc(OC)cc1.O=N(=O)c1c(N)ccc(N(=O)=O)c1
• 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: 7.349 ± 0.0015 Å
• b: 9.252 ± 0.0019 Å
• c: 12.523 ± 0.003 Å
• α: 108.01 ± 0.03°
• β: 93.48 ± 0.03°
• γ: 94.4 ± 0.03°
• Cell volume: 804.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes