Information card for entry 7204010

Structure parameters

• Formula: C19 H12 N2 S
• Calculated formula: C19 H12 N2 S
• SMILES: S1c2ccccc2N(c2ccccc12)c1ccc(cc1)C#N
• Title of publication: Nature of the lowest triplet states of 4'-substituted N-phenylphenothiazine derivatives
• Authors of publication: Borowicz, Paweł; Herbich, Jerzy; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Grampp, Günter
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 4275
• a: 10.437 ± 0.002 Å
• b: 12.707 ± 0.003 Å
• c: 12.841 ± 0.003 Å
• α: 91.22 ± 0.03°
• β: 108.34 ± 0.03°
• γ: 111.03 ± 0.03°
• Cell volume: 1491.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1828
• Weighted residual factors for significantly intense reflections: 0.1225
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No