Information card for entry 7242954

Structure parameters

• Chemical name: dimethyl-trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate 1,4-xylene
• Formula: C22.67 H21.33 O4
• Calculated formula: C22.6664 H21.333 O4
• Title of publication: Comparing the host behaviour of roof-shaped compounds trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid and its dimethyl ester in the presence of mixtures of xylene and ethylbenzene guests
• Authors of publication: Barton, Benita; Senekal, Ulrich; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4560 - 4572
• a: 21.1712 ± 0.0015 Å
• b: 15.3453 ± 0.0008 Å
• c: 11.4218 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No