Information card for entry 4505263

Structure parameters

• Formula: C15 H17 N5
• Calculated formula: C15 H17 N5
• SMILES: N(=C\c1ccc(N(CC)CC)cc1)/C(=C(\N)C#N)C#N
• Title of publication: Thermally Stable Imines as New Potential Nonlinear Optical Materials
• Authors of publication: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Penn, Benjamin G.; Frazier, Donald O.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 521
• a: 22.949 ± 0.004 Å
• b: 7.2485 ± 0.0012 Å
• c: 19.134 ± 0.003 Å
• α: 90°
• β: 114.885 ± 0.003°
• γ: 90°
• Cell volume: 2887.3 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4505262
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No