Information card for entry 4505260

Structure parameters

• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: O(c1ccc(cc1)/C=N/C(=C(N)/C#N)C#N)C
• 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: 11.12 ± 0.002 Å
• b: 25.49 ± 0.005 Å
• c: 4.023 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No