Information card for entry 7201986

Structure parameters

• Common name: tplsac
• Formula: C14 H13 N5 O5 S
• Calculated formula: C14 H13 N5 O5 S
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.S1(=O)(=O)NC(=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: 8.7638 ± 0.0011 Å
• b: 8.7638 ± 0.0011 Å
• c: 11.548 ± 0.0014 Å
• α: 71.823 ± 0.002°
• β: 75.951 ± 0.002°
• γ: 64.113 ± 0.002°
• Cell volume: 752.2 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No