Information card for entry 4112229

Structure parameters

• Formula: C8 H19 N2 S
• Calculated formula: C8 H18 N2 S
• SMILES: S(=NC(C)(C)C)=NC(C)(C)C
• Title of publication: SN versus S+N-: An Experimental and Theoretical Charge Density Study
• Authors of publication: D. Leusser; J. Henn; N. Kocher; B. Engels; D. Stalke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1781 - 1793
• a: 5.9699 ± 0.0003 Å
• b: 9.2877 ± 0.0004 Å
• c: 9.9338 ± 0.0004 Å
• α: 72.505 ± 0.001°
• β: 88.338 ± 0.001°
• γ: 84.661 ± 0.001°
• Cell volume: 523.04 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No