Information card for entry 2001474

Structure parameters

• Formula: C20 H28 N4 O2 S
• Calculated formula: C20 H28 N4 O2 S
• SMILES: CNC(=O)N1c2ccc(cc2Sc2c1ccc(c2)N(C)C)N(C)C.CCO
• Title of publication: Structure of 3,7-bis(dimethylamino)-10-(<i>N</i>-methylcarbamoyl)phenothiazine(MCDP)–ethanol (1/1)
• Authors of publication: Fujii, I.; Hirayama, N.; Miike, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 1540 - 1541
• a: 8.6406 ± 0.0008 Å
• b: 17.151 ± 0.001 Å
• c: 14.542 ± 0.001 Å
• α: 90°
• β: 106.106 ± 0.008°
• γ: 90°
• Cell volume: 2070.5 ± 0.3 ų
• Cell temperature: 298 ± 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 significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 2.87
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No