Information card for entry 2103276

Structure parameters

• Chemical name: N,N'-Dithiodiphthalimide ethylbenzene/water solvate
• Formula: C19.652 H12.652 N2 O4.043 S2
• Calculated formula: C19.652 H12.652 N2 O4.0435 S2
• SMILES: O=C1N(SSN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2.CCc1ccccc1
• Title of publication: Polymorphs and pseudopolymorphs of <i>N</i>,<i>N</i>'-dithiobisphthalimide
• Authors of publication: Farrell, Dorcas M. M.; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Zakaria, Choudhury M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 289 - 299
• a: 13.76 ± 0.0004 Å
• b: 16.4924 ± 0.0004 Å
• c: 16.045 ± 0.0005 Å
• α: 90°
• β: 92.951 ± 0.001°
• γ: 90°
• Cell volume: 3636.35 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes