Information card for entry 1566321

Structure parameters

• Formula: C14 H12 Cl2 O2
• Calculated formula: C14 H12 Cl2 O2
• SMILES: Clc1ccc(O)c(CCc2c(O)ccc(Cl)c2)c1
• Title of publication: 2,2′-(Ethane-1,2-diyl)bis(4-chlorophenol)
• Authors of publication: Aitken, R. Alan; Gidlow, Anna L. G.; Ramsewak, Russel S.; Slawin, Alexandra M. Z.
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1318
• a: 8.058 ± 0.003 Å
• b: 9.064 ± 0.003 Å
• c: 34.864 ± 0.012 Å
• α: 90°
• β: 92.718 ± 0.011°
• γ: 90°
• Cell volume: 2543.5 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1042
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No