Information card for entry 2003236

Structure parameters

• Formula: C11 H24 N6 S3
• Calculated formula: C11 H24 N6 S3
• SMILES: C1CC=CCCC=C1.NC(=S)N.NC(=S)N.NC(=S)N
• Title of publication: A Thiourea‒1,5-Cyclooctadiene Clathrate at 173 K
• Authors of publication: Garneau, I.; Raymond, S.; Brisse, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 538 - 541
• a: 12.241 ± 0.005 Å
• b: 16.05 ± 0.05 Å
• c: 9.63 ± 0.004 Å
• α: 90°
• β: 110.73 ± 0.03°
• γ: 90°
• Cell volume: 1769 ± 6 ų
• Cell temperature: 173 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 significantly intense reflections: 0.0539
• Goodness-of-fit parameter for significantly intense reflections: 1.872
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: GraphitemonochromatedCuKᾱ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No