Information card for entry 7024387

Structure parameters

• Formula: C14 H8 Br F6 P
• Calculated formula: C14 H8 Br F6 P
• SMILES: P(c1ccc2c3c(ccc(c13)Br)CC2)(C(F)(F)F)C(F)(F)F
• Title of publication: Syntheses and characterization of bis(trifluoromethyl)phosphino naphthalenes and acenaphthenes.
• Authors of publication: Wawrzyniak, Piotr; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kilian, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 85 - 92
• a: 7.097 ± 0.005 Å
• b: 9.591 ± 0.007 Å
• c: 20.681 ± 0.01 Å
• α: 90°
• β: 94.92 ± 0.012°
• γ: 90°
• Cell volume: 1402.5 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.1457
• Weighted residual factors for significantly intense reflections: 0.3501
• Weighted residual factors for all reflections included in the refinement: 0.3526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No