Information card for entry 1506819

Structure parameters

• Formula: C13 H9 N5
• Calculated formula: C13 H9 N5
• SMILES: N(=C\c1c[nH]c2c1cccc2)/C(=C(\N)C#N)C#N
• Title of publication: Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
• Authors of publication: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 25
• Pages of publication: 8531
• a: 10.208 ± 0.002 Å
• b: 22.983 ± 0.005 Å
• c: 5.041 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1182.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.087
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No