Information card for entry 4309486

Structure parameters

• Common name: Carbamoylmethylphosphine Oxide
• Formula: C40 H65 N2 O3 P
• Calculated formula: C40 H65 N2 O3 P
• SMILES: P(=O)(C(C(=O)N(CC(C)C)CC(C)C)CC(=O)N(CC(C)C)CC(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Investigating Bidentate and Tridentate Carbamoylmethylphosphine Oxide Ligand Interactions with Rare-Earth Elements Using Electrospray Ionization Quadrupole Ion Trap Mass Spectrometry
• Authors of publication: Matthew C. Crowe; Ramesh N. Kapoor; Francisco Cervantes-Lee; Laszlo Párkányí; Louis Schulte; Keith H. Pannell; Jennifer S. Brodbelt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6415 - 6424
• a: 13.251 ± 0.002 Å
• b: 13.426 ± 0.002 Å
• c: 13.845 ± 0.002 Å
• α: 104.155 ± 0.003°
• β: 112.198 ± 0.003°
• γ: 107.304 ± 0.003°
• Cell volume: 1992 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No