Information card for entry 7035060

Structure parameters

• Formula: C32 H28 B Br2 P
• Calculated formula: C32 H28 B Br2 P
• SMILES: [P]([BH3])(Cc1ccc2c3c1c(Br)ccc3CC2)(Cc1ccc2c3c1c(Br)ccc3CC2)c1ccccc1
• 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: 21.116 ± 0.003 Å
• b: 10.2016 ± 0.0012 Å
• c: 12.0731 ± 0.0013 Å
• α: 90°
• β: 91.709 ± 0.004°
• γ: 90°
• Cell volume: 2599.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No