Information card for entry 7208557

Structure parameters

• Common name: (mdppo)2(ofib)
• Formula: C30 H26 F8 I2 O2 P2
• Calculated formula: C30 H26 F8 I2 O2 P2
• SMILES: CP(=O)(c1ccccc1)c1ccccc1.FC(I)(C(F)(F)C(F)(F)C(F)(F)I)F.CP(=O)(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: 11.5465 ± 0.0002 Å
• b: 5.834 ± 0.0001 Å
• c: 24.7421 ± 0.0005 Å
• α: 90°
• β: 91.269 ± 0.001°
• γ: 90°
• Cell volume: 1666.28 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No