Information card for entry 7205693

Structure parameters

• Formula: C6 H14 N4 S2
• Calculated formula: C6 H14 N4 S2
• SMILES: C(=S)(NCCNC(=S)NC)NC
• Title of publication: Hydrogen bonding interactions with the thiocarbonyl π-system
• Authors of publication: Lenthall, Joseph T.; Foster, Jonathan A.; Anderson, Kirsty M.; Probert, Michael R.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3202
• a: 9.5098 ± 0.0005 Å
• b: 9.5098 ± 0.0005 Å
• c: 10.8333 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.72 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No