Information card for entry 4000689

Structure parameters

• Formula: C11 H28 N6 S3
• Calculated formula: C11 H28 N6 S3
• SMILES: S=C(N)N.S=C(N)N.S=C(N)N.C1CCCCCCC1
• 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: 12.416 ± 0.0006 Å
• b: 30.918 ± 0.0013 Å
• c: 10.371 ± 0.0005 Å
• α: 90°
• β: 113.848 ± 0.003°
• γ: 90°
• Cell volume: 3641.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9775
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No