Information card for entry 7246365

Structure parameters

• Chemical name: trans-dimethyl 9,10-dihydro-9,10- ethanoanthracene-11,12-dicarboxylate
• Formula: C22 H20.333 N0.333 O4
• Calculated formula: C21.9998 H20.3331 N0.3333 O4
• Title of publication: Complementary host behaviour of three anthracenyl-derived roof-shaped compounds in mixed pyridines
• Authors of publication: Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 1740 - 1754
• a: 21.2925 ± 0.0013 Å
• b: 15.5355 ± 0.001 Å
• c: 11.4506 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3787.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No