Information card for entry 7106166

Structure parameters

• Formula: C4.18 H4 N2 S
• Calculated formula: C3.91667 H4 N2 S
• Title of publication: An incommensurate thiourea inclusion compound
• Authors of publication: Benjamin Palmer; Benson Kariuki; Vamsee Muppidi; Colan Hughes; Kenneth Harris
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3760
• a: 15.6697 ± 0.0006 Å
• b: 15.6697 ± 0.0006 Å
• c: 12.4688 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2651.41 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No