Information card for entry 4500179

Structure parameters

• Common name: cyheptamide saccharin
• Formula: C23 H20 N2 O4 S
• Calculated formula: C23 H20 N2 O4 S
• SMILES: S1(=O)(=O)NC(=O)c2c1cccc2.c12C(c3ccccc3CCc2cccc1)C(=O)N
• Title of publication: Relative Enthalpy of Formation for Co-Crystals of Small Organic Molecules
• Authors of publication: Oliveira, Mark A.; Peterson, Matthew L.; Davey, Roger J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 449
• a: 7.7883 ± 0.0003 Å
• b: 24.709 ± 0.0009 Å
• c: 10.5827 ± 0.0004 Å
• α: 90°
• β: 106.951 ± 0.002°
• γ: 90°
• Cell volume: 1948.07 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0486
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No