Information card for entry 7035055

Structure parameters

• Formula: C22 H22 Br O2 P
• Calculated formula: C22 H22 Br O2 P
• SMILES: Brc1c2c(CP(=O)(OC(C)C)c3ccccc3)ccc3c2c(cc1)CC3
• 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: 18.941 ± 0.0007 Å
• b: 17.6865 ± 0.0006 Å
• c: 5.6269 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1885.01 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No