Information card for entry 7101373

Structure parameters

• Formula: C44 H48 N6
• Calculated formula: C44 H48 N6
• SMILES: N#CC(=C1CC(CC(\C=C\c2ccc(N(C)C)cc2)=C1)(C)C)C#N.N#CC(=C1CC(CC(=C1)\C=C\c1ccc(N2CCCC2)cc1)(C)C)C#N
• 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: 6.067 ± 0.0012 Å
• b: 7.533 ± 0.0015 Å
• c: 20.663 ± 0.004 Å
• α: 89.87 ± 0.03°
• β: 96.6 ± 0.03°
• γ: 90.02 ± 0.03°
• Cell volume: 938.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1659
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No