Information card for entry 7101371

Structure parameters

• Formula: C23 H25 N3
• Calculated formula: C23 H25 N3
• SMILES: C1(=C(C#N)C#N)CC(CC(=C1)/C=C/c1ccc(cc1)N1CCCC1)(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: 5.951 ± 0.0012 Å
• b: 7.596 ± 0.0015 Å
• c: 21.59 ± 0.004 Å
• α: 90°
• β: 96.82 ± 0.03°
• γ: 90°
• Cell volume: 969 ± 0.3 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: 0.0582
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No