Information card for entry 4021857

Structure parameters

• Formula: C18 H14 Br2 O2
• Calculated formula: C18 H14 Br2 O2
• SMILES: Brc1cc2C#Cc3cc(Br)ccc3OCCCCOc2cc1
• Title of publication: A Practical Synthesis of Bridged Diarylacetylenes
• Authors of publication: Ruchi Shukla; Daniel M. Brody; Sergey V. Lindeman; Rajendra Rathore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6124 - 6129
• a: 26.881 ± 0.003 Å
• b: 4.4185 ± 0.0004 Å
• c: 13.2856 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No