Information card for entry 2242979

Structure parameters

• Chemical name: {[(3-{[2-(Diphenylphosphinoyl)ethanamido]methyl}benzyl)carbamoyl]methyl}diphenylphosphine oxide
• Formula: C36 H34 N2 O4 P2
• Calculated formula: C36 H34 N2 O4 P2
• SMILES: P(=O)(CC(=O)NCc1cccc(c1)CNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structures of two bis-carbamoylmethylphosphine oxide (CMPO) compounds
• Authors of publication: VanderWeide, Andrew I.; Staples, Richard J.; Biros, Shannon M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 991 - 996
• a: 13.0352 ± 0.0002 Å
• b: 14.1348 ± 0.0004 Å
• c: 17.0471 ± 0.0004 Å
• α: 90°
• β: 90.217 ± 0.002°
• γ: 90°
• Cell volume: 3140.9 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes