Information card for entry 7208122

Structure parameters

• Common name: Dibromotetrafluorobenzene Hexamethyphosphoramide
• Chemical name: 1,3-Dibromotetrafluorobenzene Hexamethylphosphoramide
• Formula: C12 H18 Br2 F4 N3 O P
• Calculated formula: C12 H18 Br2 F4 N3 O P
• SMILES: Brc1c(F)c(Br)c(F)c(F)c1F.P(=O)(N(C)C)(N(C)C)N(C)C
• Title of publication: C‒Br⋯O supramolecular synthon: in situ cryocrystallography of low melting halogen-bonded complexes
• Authors of publication: Nayak, Susanta K.; Terraneo, Giancarlo; Forni, Alessandra; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4259
• a: 26.751 ± 0.003 Å
• b: 8.9439 ± 0.0009 Å
• c: 17.2175 ± 0.0018 Å
• α: 90°
• β: 119.428 ± 0.002°
• γ: 90°
• Cell volume: 3587.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No