Information card for entry 7204827

Structure parameters

• Formula: C12 H12 Cl N O S
• Calculated formula: C12 H12 Cl N O S
• SMILES: S(=[NH2+])(c1ccc(O)cc1)c1ccccc1.[Cl-]
• Title of publication: The preparation and crystal structures of derivatised sulfimidium salts
• Authors of publication: Holmes, Kathryn E.; Gilby, Liam M.; Stonehouse, Julia M.; Kelly, Paul F.; Elsegood, Mark R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 34
• a: 13.5552 ± 0.0019 Å
• b: 5.6845 ± 0.0008 Å
• c: 15.508 ± 0.002 Å
• α: 90°
• β: 91.335 ± 0.002°
• γ: 90°
• Cell volume: 1194.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No