Information card for entry 4000691

Structure parameters

• Formula: C11 H26 N6 O S3
• Calculated formula: C11 H26 N6 O S3
• SMILES: O=C1CCCCCCC1.S=C(N)N.S=C(N)N.S=C(N)N
• 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: 12.746 ± 0.007 Å
• b: 15.6205 ± 0.0017 Å
• c: 10.3555 ± 0.0014 Å
• α: 90°
• β: 117.134 ± 0.008°
• γ: 90°
• Cell volume: 1834.9 ± 1.1 ų
• Cell temperature: 280 K
• Number of distinct elements: 5
• 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: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No