Information card for entry 2311608

Structure parameters

• Chemical name: <i>rac</i>-Phenyl (<i>N</i>-methylcyclohexylamido)(<i>p</i>-tolylamido)phosphinate
• Formula: C20 H27 N2 O2 P
• Calculated formula: C20 H27 N2 O2 P
• SMILES: P(=O)(Nc1ccc(cc1)C)(Oc1ccccc1)N(C1CCCCC1)C
• Title of publication: New rac-XP(O)(OC6H5)(NHC6H4-p-CH3) [X = N(CH3)(cyclo-C6H11) and NH(C3H5)] and rac-(C6H5CH2NH)P(O)(OC6H5)(NH-cyclo-C6H11) mixed-amide phosphinates.
• Authors of publication: Pourayoubi, Mehrdad; Karimi Ahmadabad, Fatemeh; Eshtiagh-Hosseini, Hossein; Kučeráková, Monika; Eigner, Václav; Dušek, Michal
• Journal of publication: Acta crystallographica. Section C, Crystal structure communications
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: 1181 - 1185
• a: 12.9137 ± 0.0006 Å
• b: 14.6324 ± 0.0004 Å
• c: 10.3114 ± 0.0004 Å
• α: 90°
• β: 99.484 ± 0.004°
• γ: 90°
• Cell volume: 1921.79 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.75
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No