Information card for entry 7248273

Structure parameters

• Common name: trans- α,α,α',α'-tetraphenyl-9,10-dihydro-9,10-ethanoanthracene-11,12-dimethanol
• Formula: C48 H34 Cl6 O2
• Calculated formula: C48 H34 Cl6 O2
• SMILES: Clc1ccc(C(O)([C@H]2[C@H](C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C3c4c(C2c2c3cccc2)cccc4)c2ccc(Cl)cc2)cc1.Clc1cc(Cl)ccc1.Clc1ccc(C(O)([C@@H]2[C@@H](C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C3c4c(C2c2c3cccc2)cccc4)c2ccc(Cl)cc2)cc1.Clc1cc(Cl)ccc1
• Title of publication: Host compounds based on the rigid 9,10-dihydro-9,10-ethanoanthracene framework: selectivity behaviour in mixed isomeric dichlorobenzenes
• Authors of publication: Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 1862 - 1875
• a: 23.236 ± 0.001 Å
• b: 15.6145 ± 0.0008 Å
• c: 24.0913 ± 0.001 Å
• α: 90°
• β: 115.807 ± 0.003°
• γ: 90°
• Cell volume: 7869 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No