Information card for entry 7035053

Structure parameters

• Formula: C13 H10 Br Cl
• Calculated formula: C13 H10 Br Cl
• SMILES: Brc1c2c(CCl)ccc3CCc(c23)cc1
• 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: 16.0522 ± 0.0006 Å
• b: 14.3181 ± 0.0006 Å
• c: 4.6148 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1060.65 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No