Information card for entry 1506816

Structure parameters

• Formula: C12 H11 N5 S
• Calculated formula: C12 H11 N5 S
• SMILES: s1c(c(C)cc1)/C=N/C(=C(\N)C#N)C#N.N#CC
• 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: 6.631 ± 0.0013 Å
• b: 28.084 ± 0.006 Å
• c: 7.325 ± 0.0015 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 1364.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.2457
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No