Information card for entry 7024389

Structure parameters

• Formula: C14 H16 Br O2 P
• Calculated formula: C14 H16 Br O2 P
• SMILES: P(c1cccc2cccc(c12)Br)(OCC)OCC
• 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: 12.9724 ± 0.0019 Å
• b: 7.7244 ± 0.0009 Å
• c: 15.217 ± 0.002 Å
• α: 90°
• β: 113.655 ± 0.003°
• γ: 90°
• Cell volume: 1396.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No