Information card for entry 2211094

Structure parameters

• Chemical name: 8-bromonaphthalene-1-carboxylate
• Formula: C22 H14 Br2 O2
• Calculated formula: C22 H14 Br2 O2
• SMILES: Brc1cccc2cccc(c12)COC(=O)c1cccc2cccc(Br)c12
• Title of publication: (8-Bromonaphthalen-1-yl)methyl 8-bromo-1-naphthoate
• Authors of publication: Novak, Igor; Wei, Li; Harrison, Leslie J
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4977 - o4978
• a: 15.477 ± 0.007 Å
• b: 8.824 ± 0.004 Å
• c: 14.006 ± 0.006 Å
• α: 90°
• β: 110.716 ± 0.008°
• γ: 90°
• Cell volume: 1789.1 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1505
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes