Information card for entry 4112230

Structure parameters

• Formula: C12 H27 N3 S
• Calculated formula: C12 H27 N3 S
• SMILES: S(=NC(C)(C)C)(=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: 9.3228 ± 0.0003 Å
• b: 9.3455 ± 0.0003 Å
• c: 10.6675 ± 0.0003 Å
• α: 70.515 ± 0.001°
• β: 77.571 ± 0.001°
• γ: 60.554 ± 0.001°
• Cell volume: 761.52 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No