Information card for entry 1506817

Structure parameters

• Formula: C10 H8 N4 S
• Calculated formula: C10 H8 N4 S
• SMILES: s1c(ccc1C)/C=N/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: 6.894 ± 0.0014 Å
• b: 12.355 ± 0.003 Å
• c: 13.064 ± 0.003 Å
• α: 90°
• β: 102.27 ± 0.03°
• γ: 90°
• Cell volume: 1087.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No