Information card for entry 4112228

Structure parameters

• Formula: C25 H58 N6 S2
• Calculated formula: C25 H58 N6 S2
• SMILES: S(NC(C)(C)C)(=NC(C)(C)C)(=NC(C)(C)C)CS(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: 29.8239 ± 0.0008 Å
• b: 11.4206 ± 0.0003 Å
• c: 18.0801 ± 0.0004 Å
• α: 90°
• β: 91.041 ± 0.001°
• γ: 90°
• Cell volume: 6157.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No