Information card for entry 7208554

Structure parameters

• Common name: methyldiphenylphosphine oxide
• Chemical name: methyldiphenylphosphine oxide: 1,4-diiodotetrafluorobenzene 1/1
• Formula: C19 H13 F4 I2 O P
• Calculated formula: C19 H13 F4 I2 O P
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.P(=O)(C)(c1ccccc1)c1ccccc1
• Title of publication: Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
• Authors of publication: Oh, Se Ye; Nickels, Christopher W.; Garcia, Felipe; Jones, William; Friščić, Tomislav
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6110
• a: 9.444 ± 0.0003 Å
• b: 10.8391 ± 0.0004 Å
• c: 11.7728 ± 0.0004 Å
• α: 111.084 ± 0.002°
• β: 110.207 ± 0.002°
• γ: 97.956 ± 0.002°
• Cell volume: 1006.63 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No