Information card for entry 7205691

Structure parameters

• Formula: C8 H11 N3 S
• Calculated formula: C8 H11 N3 S
• SMILES: S=C(Nc1c(N)cccc1)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: 14.7266 ± 0.0006 Å
• b: 7.6637 ± 0.0003 Å
• c: 16.2667 ± 0.0007 Å
• α: 90°
• β: 105.323 ± 0.004°
• γ: 90°
• Cell volume: 1770.6 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No