Information card for entry 2103274

Structure parameters

• Chemical name: N,N'-Dithiodiphthalimide‒nitromethane solvate (1/1)
• Formula: C17 H11 N3 O6 S2
• Calculated formula: C17 H11 N3 O6 S2
• SMILES: S(N1C(=O)c2c(C1=O)cccc2)SN1C(=O)c2c(C1=O)cccc2.CN(=O)=O
• 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: 22.5545 ± 0.0009 Å
• b: 4.8545 ± 0.0002 Å
• c: 16.7095 ± 0.0014 Å
• α: 90°
• β: 102.467 ± 0.0017°
• γ: 90°
• Cell volume: 1786.4 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes