Information card for entry 1518234

Structure parameters

• Formula: C49 H25 Cl3 F12 O2
• Calculated formula: C49 H25 Cl3 F12 O2
• SMILES: ClC(Cl)Cl.FC(F)(F)[C@@]1(OC)C#C[C@@](OC)(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccc(cc1)C(F)(F)F)C(F)(F)F.ClC(Cl)Cl.FC(F)(F)[C@]1(OC)C#C[C@](OC)(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Title of publication: Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative properties
• Authors of publication: Rives, Arnaud; Baglai, Iaroslav; Barthes, Cécile; Maraval, Valérie; Saffon-Merceron, Nathalie; Saquet, Alix; Voitenko, Zoia; Volovenko, Yulian; Chauvin, Remi
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1139
• a: 12.8182 ± 0.0016 Å
• b: 35.815 ± 0.005 Å
• c: 9.7626 ± 0.0014 Å
• α: 90°
• β: 92.841 ± 0.006°
• γ: 90°
• Cell volume: 4476.3 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.2077
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No