Information card for entry 2208544

Structure parameters

• Formula: C16 H9 Br
• Calculated formula: C16 H9 Br
• SMILES: c1(c2ccc3cccc4ccc(cc1)c2c34)Br
• Title of publication: 1-Bromopyrene
• Authors of publication: Taylor, Robert E.; Raithby, Paul R.; Teat, Simon J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1604 - o1605
• a: 14.53 ± 0.003 Å
• b: 3.949 ± 0.0008 Å
• c: 20.277 ± 0.004 Å
• α: 90°
• β: 108.163 ± 0.003°
• γ: 90°
• Cell volume: 1105.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.6775 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes