Information card for entry 2006609

Structure parameters

• Common name: Dimethyl 2-iodobenzoylphosphonate
• Chemical name: 2-iodobenzoylphosphonic acid dimethyl ester
• Formula: C9 H10 I O4 P
• Calculated formula: C9 H10 I O4 P
• SMILES: Ic1c(C(=O)P(=O)(OC)OC)cccc1
• Title of publication: Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline α-Ketophosphonate
• Authors of publication: Griffiths, D. Vaughan; Harris, Jayne E.; Miller, John R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1462 - 1464
• a: 7.642 ± 0.004 Å
• b: 19.928 ± 0.008 Å
• c: 8.388 ± 0.004 Å
• α: 90°
• β: 113.23 ± 0.02°
• γ: 90°
• Cell volume: 1173.8 ± 1 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 1.147
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No