Information card for entry 7035056

Structure parameters

• Formula: C19 H16 Br P
• Calculated formula: C19 H16 Br P
• SMILES: Brc1c2c(ccc3c2c(cc1)CC3)CPc1ccccc1
• Title of publication: Synthesis of a phosphapyracene via metal-mediated cyclization: structural and reactivity effects of acenaphthene precursors.
• Authors of publication: Wang, Ge; Guino-O, Marites A; Glueck, David S.; Golen, James A.; Daley, Christopher J. A.; Rheingold, Arnold L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 9943 - 9954
• a: 10.217 ± 0.003 Å
• b: 6.9781 ± 0.0019 Å
• c: 10.816 ± 0.003 Å
• α: 90°
• β: 101.873 ± 0.003°
• γ: 90°
• Cell volume: 754.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No