Information card for entry 4023311

Structure parameters

• Formula: C24 H14 N2 S2
• Calculated formula: C24 H14 N2 S2
• SMILES: c1cccc2c1Sc1cccc3c4cccc5Sc6ccccc6N(N2c13)c45
• Title of publication: Synthesis and Electronic Properties of Sterically Demanding N-Arylphenothiazines and Unexpected Buchwald-Hartwig Aminations
• Authors of publication: Adam W. Franz; Frank Rominger; Thomas J. J. Müller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1795 - 1802
• a: 15.9597 ± 0.0011 Å
• b: 8.1057 ± 0.0006 Å
• c: 13.8457 ± 0.001 Å
• α: 90°
• β: 98.024 ± 0.002°
• γ: 90°
• Cell volume: 1773.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No