Information card for entry 4000685

Structure parameters

• Formula: C10 H26 N6 S3
• Calculated formula: C10 H12 N6 S3
• SMILES: NC(=S)N.NC(=S)N.NC(=S)N.C1CCCCCC1
• Title of publication: Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone
• Authors of publication: Thierry Maris; Michael J. Henson; Stephen J. Heyes; Keith Prout
• Journal of publication: Chem. Mater.
• Year of publication: 2001
• Journal volume: 13
• Pages of publication: 2483 - 2492
• a: 16.012 ± 0.002 Å
• b: 16.012 ± 0.002 Å
• c: 12.447 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2763.7 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8824
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No