Information card for entry 2004086

Structure parameters

• Chemical name: 1,3-diisopropyl thiourea
• Formula: C7 H16 N2 S
• Calculated formula: C7 H16 N2 S
• SMILES: S=C(NC(C)C)NC(C)C
• Title of publication: Symmetrically Substituted Thiourea Derivatives
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Subramanian, K.; Janarthanan, N.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2446 - 2450
• a: 10.463 ± 0.002 Å
• b: 9.276 ± 0.002 Å
• c: 10.596 ± 0.003 Å
• α: 90°
• β: 107.83 ± 0.02°
• γ: 90°
• Cell volume: 979 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.1116
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No