Information card for entry 1553714

Structure parameters

• Chemical name: 2-(10-Phenyl-10H-phenothiazine-3-yl)-4,4,5,5-tetramethylimidazoline-3-oxide-1-oxyl
• Formula: C25 H24 N3 O2 S
• Calculated formula: C25 H24 N3 O2 S
• SMILES: S1c2cc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)ccc2N(c2ccccc12)c1ccccc1
• Title of publication: A direct synthetic method for (nitronyl nitroxide)-substituted π-electronic compounds via a palladium-catalyzed cross-coupling reaction with a zinc complex
• Authors of publication: Suzuki, Shuichi; Nakamura, Fumiya; Naota, Takeshi
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 591
• a: 8.9325 ± 0.0009 Å
• b: 9.7653 ± 0.0011 Å
• c: 13.1883 ± 0.0016 Å
• α: 81.1923 ± 0.001°
• β: 77.908 ± 0.001°
• γ: 74.017 ± 0.008°
• Cell volume: 1075.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No