Information card for entry 2012035

Structure parameters

• Chemical name: N,N'-Dithiodiphthalimide
• Formula: C16 H8 N2 O4 S2
• Calculated formula: C16 H8 N2 O4 S2
• SMILES: O=C1N(SSN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2
• Title of publication: Solvated and solvent-free forms of <i>N</i>,<i>N</i>'-dithiodiphthalimide
• Authors of publication: Skakle, Janet M. S.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 742 - 746
• a: 14.8129 ± 0.0011 Å
• b: 15.928 ± 0.0013 Å
• c: 7.6616 ± 0.0006 Å
• α: 90°
• β: 91.671 ± 0.002°
• γ: 90°
• Cell volume: 1806.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.14
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No