Information card for entry 7233418

Structure parameters

• Chemical name: Dapsone nitromethane hemisolvate
• Formula: C25 H27 N5 O6 S2
• Calculated formula: C25 H27 N5 O6 S2
• Title of publication: Experimental and computational approaches to produce and characterise isostructural solvates
• Authors of publication: Braun, Doris E.; Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 36
• Pages of publication: 5533
• a: 8.4167 ± 0.0002 Å
• b: 16.3415 ± 0.0003 Å
• c: 19.1383 ± 0.0004 Å
• α: 90°
• β: 95.832 ± 0.002°
• γ: 90°
• Cell volume: 2618.69 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No