Information card for entry 7203547

Structure parameters

• Common name: saccharine, isonicotinamide
• Chemical name: saccharine, isonicotinamide
• Formula: C13 H11 N3 O4 S
• Calculated formula: C13 H11 N3 O4 S
• SMILES: S1(=O)(=O)N=C([O-])c2c1cccc2.[nH+]1ccc(cc1)C(=O)N
• Title of publication: Synthon robustness in saccharinate salts of some substituted pyridines
• Authors of publication: Banerjee, Rahul; Saha, Binoy K.; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 680
• a: 6.9157 ± 0.0012 Å
• b: 17.351 ± 0.003 Å
• c: 10.6553 ± 0.0018 Å
• α: 90°
• β: 102.421 ± 0.002°
• γ: 90°
• Cell volume: 1248.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No