Information card for entry 7213357

Structure parameters

• Formula: C13 H16 N O3 P
• Calculated formula: C13 H16 N O3 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C(C#N)c1ccccc1
• Title of publication: Carbanionic displacement reactions at phosphorus. Part III. Cyanomethylphosphonate vs. cyanomethylenediphosphonate. Synthesis and solid-state structures
• Authors of publication: Iorga, Bogdan; Ricard, Louis; Savignac, Philippe
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3311
• a: 14.474 ± 0.0009 Å
• b: 9.472 ± 0.0006 Å
• c: 10.552 ± 0.0005 Å
• α: 90°
• β: 103.753 ± 0.004°
• γ: 90°
• Cell volume: 1405.18 ± 0.14 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0946
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No