Information card for entry 2019738

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>',<i>N</i>''-Tricyclohexylphosphorothioic triamide
• Formula: C18 H36 N3 P S
• Calculated formula: C18 H36 N3 P S
• SMILES: C1(CCCCC1)NP(NC1CCCCC1)(=S)NC1CCCCC1
• Title of publication: Two new thiophosphoramide structures: <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphorothioic triamide and <i>O</i>,<i>O</i>'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate
• Authors of publication: Pourayoubi, Mehrdad; Abrishami, Mozhgan; Eigner, Václav; Nečas, Marek; Dušek, Michal; Delavar, Mahmoud
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 9.0897 ± 0.0007 Å
• b: 18.6342 ± 0.0015 Å
• c: 12.2598 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes