Information card for entry 7213356

Structure parameters

• Formula: C12 H21 N O6 P2
• Calculated formula: C12 H21 N O6 P2
• SMILES: P1(=O)(OCC(CO1)(C)C)C(P1(=O)OCC(CO1)(C)C)C#N
• 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: 10.508 ± 0.0005 Å
• b: 16.398 ± 0.0007 Å
• c: 19.333 ± 0.0008 Å
• α: 90 ± 0.003°
• β: 100.048 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 3280.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No