Information card for entry 4023312

Structure parameters

• Formula: C33 H26 N2 S2
• Calculated formula: C33 H26 N2 S2
• SMILES: S1c2cccc(c2Nc2ccc(N3c4ccccc4Sc4ccccc34)cc12)c1c(cc(cc1C)C)C
• 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: 33.049 ± 0.005 Å
• b: 33.049 ± 0.005 Å
• c: 12.458 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11784 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No