Information card for entry 7250348

Structure parameters

• Formula: C19 H23 Cl2 N2 O2 S
• Calculated formula: C19 H23 Cl2 N2 O2 S
• Title of publication: Mechanochemical synthesis and 35Cl NMR crystallography of ionic cocrystals of phenothiazine drugs
• Authors of publication: Dowdell, Zachary T.; Peach, Austin A.; Purdie, John P.; Holmes, Sean T.; Watanabe, Lara K.; Rawson, Jeremy M.; Schurko, Robert W.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 3752 - 3768
• a: 26.8901 ± 0.0013 Å
• b: 7.5402 ± 0.0004 Å
• c: 21.1999 ± 0.0009 Å
• α: 90°
• β: 106.365 ± 0.002°
• γ: 90°
• Cell volume: 4124.3 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No