Information card for entry 7208555

Structure parameters

• Common name: methyldiphenylphosphine oxide
• Chemical name: methyldiphenylphosphine oxide: 1,4-dibromotetrafluorobenzene 2/1
• Formula: C32 H26 Br2 F4 O2 P2
• Calculated formula: C32 H26 Br2 F4 O2 P2
• SMILES: c1(c(c(F)c(c(c1F)F)Br)F)Br.c1(ccccc1)P(=O)(c1ccccc1)C.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: 5.7074 ± 0.0001 Å
• b: 16.4007 ± 0.0002 Å
• c: 31.869 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2983.11 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No