Information card for entry 1504209

Structure parameters

• Formula: C40 H50 Cl4 O4
• Calculated formula: C40 H50 Cl4 O4
• SMILES: ClCCl.ClCCl.O(c1cc2C3(CCc4c(c2cc1OC)cc1c(c4)c2c(C4(CC1)CCCCC4)cc(OC)c(OC)c2)CCCCC3)C
• Title of publication: A versatile preparation of Geländer-type p-terphenyls from a readily available diacetylenic precursor.
• Authors of publication: Modjewski, Matthew; Lindeman, Sergey V.; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4656 - 4659
• a: 12.5705 ± 0.0002 Å
• b: 9.6243 ± 0.0001 Å
• c: 15.996 ± 0.0002 Å
• α: 90°
• β: 106.347 ± 0.001°
• γ: 90°
• Cell volume: 1857 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No