Information card for entry 7210911

Structure parameters

• Formula: C7 H9 N O S
• Calculated formula: C7 H9 N O S
• SMILES: S(c1ccc(cc1)C)(=O)N
• Title of publication: Co-crystallisation through halogen bonding with racemic or enantiopure sulfinamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Daly, Carla A.; O'Mahony, Graham E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7571
• a: 5.0243 ± 0.0008 Å
• b: 26.279 ± 0.005 Å
• c: 6.0065 ± 0.001 Å
• α: 90°
• β: 96.332 ± 0.006°
• γ: 90°
• Cell volume: 788.2 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0716
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No