Information card for entry 2222716

Structure parameters

• Common name: Adamantane-1-thioamide
• Chemical name: Adamantane-1-thioamide
• Formula: C11 H17 N S
• Calculated formula: C11 H17 N S
• SMILES: NC(=S)C12CC3CC(C2)CC(C1)C3
• Title of publication: Adamantane-1-thioamide
• Authors of publication: Zahid, Maryam; Khawar Rauf, M.; Bolte, Michael; Hameed, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1891
• a: 24.255 ± 0.002 Å
• b: 7.9879 ± 0.0005 Å
• c: 11.2928 ± 0.0009 Å
• α: 90°
• β: 100.859 ± 0.007°
• γ: 90°
• Cell volume: 2148.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes