Information card for entry 7201985

Structure parameters

• Common name: sfzsac
• Formula: C19 H19 N5 O5 S2
• Calculated formula: C19 H19 N5 O5 S2
• SMILES: S(=O)(=O)(Nc1nc(cc([nH+]1)C)C)c1ccc(N)cc1.S1(=O)(=O)N=C([O-])c2ccccc12
• Title of publication: A rapid thermal method for cocrystal screening
• Authors of publication: Lu, Enxian; Rodríguez-Hornedo, Naír; Suryanarayanan, Raj
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 665
• a: 10.5106 ± 0.0013 Å
• b: 16.035 ± 0.002 Å
• c: 25.247 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4255.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No