Information card for entry 1563818

Structure parameters

• Chemical name: Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
• Formula: C12 H17 I2 O3 P
• Calculated formula: C12 H17 I2 O3 P
• SMILES: Ic1c(cc(I)c(c1)C)CP(=O)(OCC)OCC
• Title of publication: Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
• Authors of publication: Schollmeyer, Dieter; Sadovski, Oleg; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210654
• a: 7.4909 ± 0.0006 Å
• b: 10.9201 ± 0.0009 Å
• c: 20.472 ± 0.0017 Å
• α: 89.07 ± 0.007°
• β: 80.799 ± 0.006°
• γ: 71.451 ± 0.006°
• Cell volume: 1566.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes