Information card for entry 7226412

Structure parameters

• Formula: C15 H16 Cl N3 O6 S
• Calculated formula: C15 H16 Cl N3 O6 S
• SMILES: s1c([nH+]cc1C)NC(=O)Nc1cccc2c1cccc2.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Conformational adjustments over synthons of urea and thiourea based assemblies
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 7753
• a: 8.335 ± 0.0016 Å
• b: 7.321 ± 0.0018 Å
• c: 14.859 ± 0.003 Å
• α: 90°
• β: 91.577 ± 0.013°
• γ: 90°
• Cell volume: 906.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No