Information card for entry 7101370

Structure parameters

• Formula: C21 H23 N3
• Calculated formula: C21 H23 N3
• SMILES: C1(=C(C#N)C#N)CC(CC(=C1)\C=C\c1ccc(N(C)C)cc1)(C)C
• Title of publication: Nonlinear optical co-crystal of analogous polyene chromophores with tailored physical properties
• Authors of publication: O-Pil Kwon; Volker Gramlich; Peter Gunter; Mojca Jazbinsek; Seong-Ji Kwon.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 35
• a: 6.1303 ± 0.0007 Å
• b: 7.4239 ± 0.0009 Å
• c: 20.258 ± 0.004 Å
• α: 90°
• β: 96.75 ± 0.008°
• γ: 90°
• Cell volume: 915.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No