Information card for entry 1506815

Structure parameters

• Formula: C10 H8 N4 S
• Calculated formula: C10 H8 N4 S
• SMILES: s1c(c(C)cc1)/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: 7.252 ± 0.0015 Å
• b: 22.588 ± 0.005 Å
• c: 13.668 ± 0.003 Å
• α: 90°
• β: 103.53 ± 0.03°
• γ: 90°
• Cell volume: 2176.8 ± 0.9 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: 0.2058
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No