Information card for entry 4023315

Structure parameters

• Formula: C44 H26 N2 O0.11 S2
• Calculated formula: C44 H26 N2 O0.112 S2
• 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: 11.4133 ± 0.0002 Å
• b: 8.0845 ± 0.0002 Å
• c: 34.0102 ± 0.0006 Å
• α: 90°
• β: 94.811 ± 0.001°
• γ: 90°
• Cell volume: 3127.09 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No