Information card for entry 4504267

Structure parameters

• Formula: C29.33333 H20 N4 O8.66667 S0.66667
• Calculated formula: C29.3333 H20 N4 O8.66667 S0.666667
• SMILES: C1(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)c2ccc(cc2C)N(=O)=O)ccc3C(=O)N1c1ccc(cc1C)N(=O)=O.CS(=O)C
• Title of publication: The Role of Cocrystals in Solid-State Synthesis: Cocrystal-Controlled Solid-State Synthesis of Imides
• Authors of publication: Cheney, Miranda L.; McManus, Gregory J.; Perman, Jason A.; Wang, Zhenqiang; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 616
• a: 11.309 ± 0.003 Å
• b: 12.204 ± 0.004 Å
• c: 16.403 ± 0.005 Å
• α: 89.651 ± 0.006°
• β: 77.343 ± 0.005°
• γ: 64.623 ± 0.006°
• Cell volume: 1985.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2714
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No