Information card for entry 2216847

Structure parameters

• Chemical name: rac-bis{[1-(9,9-dioxo-10H-phenothiazin-10-yl)-2-propyl]dimethylammonium} terephthalate trihydrate
• Formula: C42 H52 N4 O11 S2
• Calculated formula: C42 H52 N4 O11 S2
• SMILES: c12ccccc1N(c1c(cccc1)S2(=O)=O)CC(C)[NH+](C)C.O=C(c1ccc(C(=O)[O-])cc1)[O-].O.O.c12ccccc1N(c1c(cccc1)S2(=O)=O)CC([NH+](C)C)C.O
• Title of publication: <i>rac</i>-Bis{[1-(9,9-dioxo-10<i>H</i>-phenothiazin-10-yl)-2-propyl]dimethylammonium} terephthalate trihydrate
• Authors of publication: Zhu, Dong-Xia; Sun, Wei; Yang, Gui-Fu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4830 - o4830
• a: 23.309 ± 0.002 Å
• b: 7.2258 ± 0.0006 Å
• c: 25.315 ± 0.002 Å
• α: 90°
• β: 91.793 ± 0.002°
• γ: 90°
• Cell volume: 4261.6 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes