Information card for entry 8102485

Structure parameters

• Common name: dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate
• Chemical name: dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate
• Formula: C13 H14 N3 O5 P
• Calculated formula: C13 H14 N3 O5 P
• SMILES: C(C(C#N)(C#N)C)(c1ccc(cc1)N(=O)=O)P(=O)(OC)OC
• Title of publication: Crystal structure of dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate, C13H14N3O5P
• Authors of publication: Shoukang Wang; Li-Tao An; Kunbo Shi; Lin Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 461
• a: 18.205 ± 0.006 Å
• b: 10.647 ± 0.004 Å
• c: 7.858 ± 0.003 Å
• α: 90°
• β: 93.006 ± 0.004°
• γ: 90°
• Cell volume: 1521 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No