Information card for entry 7204825

Structure parameters

• Formula: C18 H18 Cl2 N2 S2
• Calculated formula: C18 H18 Cl2 N2 S2
• SMILES: c1(ccccc1)S(=[NH2+])c1cccc(c1)S(=[NH2+])c1ccccc1.[Cl-].[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: 9.1712 ± 0.0006 Å
• b: 18.3898 ± 0.0012 Å
• c: 21.6441 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No