Information card for entry 2209089

Structure parameters

• Chemical name: N-methyl(phenyl)methanaminium benzyl(methyl)carbamodithioate
• Formula: C17 H22 N2 S2
• Calculated formula: C17 H22 N2 S2
• SMILES: [S-]C(=S)N(C)Cc1ccccc1.[NH2+](C)Cc1ccccc1
• Title of publication: <i>N</i>-Benzylmethanaminium <i>N</i>-benzyl-<i>N</i>-methyldithiocarbamate
• Authors of publication: Shaheen, Farkhanda; Badshah, Amin; Wurst, Klaus; Najam-Ul-Haq, Muhammad; Ali, Saqib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2342 - o2343
• a: 10.0903 ± 0.0002 Å
• b: 15.353 ± 0.0004 Å
• c: 11.3422 ± 0.0003 Å
• α: 90°
• β: 105.801 ± 0.002°
• γ: 90°
• Cell volume: 1690.7 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes