Information card for entry 4507886

Structure parameters

• Formula: C19 H15 N3 O4 S
• Calculated formula: C19 H15 N3 O4 S
• SMILES: S1c2ccccc2N(c2ccccc12)C.O=N(=O)c1cc(N(=O)=O)ccc1
• Title of publication: Cocrystals of 10-Methylphenthiazine and 1,3-Dinitrobenzene: Implications for the Optical Sensing of TNT-Based Explosives.
• Authors of publication: McNeil, S. Keith; Kelley, Steven P.; Beg, Cameran; Cook, Hamilton; Rogers, Robin D.; Nikles, David E.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2013
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 7647 - 7653
• a: 12.6505 ± 0.0015 Å
• b: 14.1353 ± 0.0017 Å
• c: 19.489 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3485 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No