Information card for entry 7245010

Structure parameters

• Chemical name: trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid
• Formula: C28 H24 N2 O4
• Calculated formula: C28 H24 N2 O4
• SMILES: O=C(O)[C@@H]1C2c3c(C([C@H]1C(=O)O)c1c2cccc1)cccc3.n1ccccc1.n1ccccc1.O=C(O)[C@H]1C2c3c(C([C@@H]1C(=O)O)c1c2cccc1)cccc3.n1ccccc1.n1ccccc1
• Title of publication: Selectivity considerations of host compound trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid when presented with pyridine and picoline mixtures: charge-assisted versus classical hydrogen bonding
• Authors of publication: Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric Cyriel
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 17.3469 ± 0.001 Å
• b: 11.0693 ± 0.0007 Å
• c: 25.0564 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4811.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1375
• 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