Information card for entry 2008254

Structure parameters

• Formula: C12 H15 N3 S2
• Calculated formula: C12 H15 N3 S2
• SMILES: S1C(=NC(=S)NC1(C)C)N(C)c1ccccc1
• Title of publication: Fromm's methylphenyldithiodimethylketuret
• Authors of publication: John S. Davidson; Steven J. Rettig; James Trotter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 434 - 436
• a: 9.871 ± 0.002 Å
• b: 11.044 ± 0.002 Å
• c: 13.117 ± 0.003 Å
• α: 87.403 ± 0.008°
• β: 89.625 ± 0.004°
• γ: 67.3872 ± 0.0011°
• Cell volume: 1318.6 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No