Information card for entry 2311852

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>',<i>N</i>''-Tricyclohexyl-<i>N</i>''-methylphosphoric triamide
• Formula: C19 H38 N3 O P2
• Calculated formula: C19 H38 N3 O P
• SMILES: P(=O)(NC1CCCCC1)(NC1CCCCC1)N(C1CCCCC1)C
• Title of publication: Syntheses and structures of four new mixed-amide phosphoric triamides.
• Authors of publication: Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 3
• Pages of publication: 251 - 259
• a: 21.9179 ± 0.001 Å
• b: 8.9546 ± 0.0004 Å
• c: 20.3544 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3994.9 ± 0.4 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for all reflections: 0.3318
• Weighted residual factors for significantly intense reflections: 0.3133
• Weighted residual factors for all reflections included in the refinement: 0.3261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No