Information card for entry 4505261

Structure parameters

• Formula: C13 H13 N5
• Calculated formula: C13 H13 N5
• SMILES: N(=C\c1ccc(N(C)C)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: 12.262 ± 0.003 Å
• b: 7.108 ± 0.0014 Å
• c: 15.749 ± 0.003 Å
• α: 90°
• β: 111.69 ± 0.03°
• γ: 90°
• Cell volume: 1275.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No