Information card for entry 7229712

Structure parameters

• Formula: C47 H37 N3 S
• Calculated formula: C47 H37 N3 S
• SMILES: S1c2cc(N3c4ccccc4CCc4ccccc34)ccc2N(c2ccc(N3c4ccccc4CCc4ccccc34)cc12)c1ccc(cc1)C
• Title of publication: Stereoelectronic control of oxidation potentials of 3,7-bis(diarylamino)phenothiazines
• Authors of publication: Karimata, Ayumu; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 88
• Pages of publication: 56144
• a: 14.182 ± 0.011 Å
• b: 13.573 ± 0.011 Å
• c: 18.17 ± 0.015 Å
• α: 90°
• β: 96.605 ± 0.008°
• γ: 90°
• Cell volume: 3474 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No