Information card for entry 7243568

Structure parameters

• Chemical name: α,α-Bis(p-chlorophenyl)-9,10-dihydro-9,10-ethanoanthracene-11-methanol
• Formula: C37 H32 Cl2 O
• Calculated formula: C37 H32 Cl2 O
• SMILES: Clc1ccc(C(O)(C2C3c4c(C(C2)c2c3cccc2)cccc4)c2ccc(Cl)cc2)cc1.c1(ccc(cc1)C)C
• Title of publication: Selectivity behaviour of two roof-shaped host compounds in the presence of xylene and ethylbenzene guest mixtures
• Authors of publication: Barton, Benita; Barnardo, Brandon; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 41
• Pages of publication: 7278 - 7288
• a: 10.3172 ± 0.0019 Å
• b: 12.742 ± 0.002 Å
• c: 13.082 ± 0.002 Å
• α: 67.795 ± 0.009°
• β: 71.424 ± 0.008°
• γ: 72.877 ± 0.009°
• Cell volume: 1479.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No