Information card for entry 1518232

Structure parameters

• Formula: C48 H30 F6 O4
• Calculated formula: C48 H30 F6 O4
• SMILES: FC(F)(F)[C@@]1(OC)C#C[C@@](OC)(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccc(OC)cc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C(F)(F)F.FC(F)(F)[C@]1(OC)C#C[C@](OC)(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccc(OC)cc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1)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: 13.07527 ± 0.00008 Å
• b: 16.18867 ± 0.0001 Å
• c: 19.01027 ± 0.00012 Å
• α: 90°
• β: 100.1 ± 0.0006°
• γ: 90°
• Cell volume: 3961.57 ± 0.04 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9834
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No