Information card for entry 7245008

Structure parameters

• Chemical name: trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid
• Formula: C24 H21 N O4
• Calculated formula: C24 H21 N O4
• SMILES: [O-]C(=O)[C@H]1C2c3c(C([C@@H]1C(=O)O)c1c2cccc1)cccc3.[nH+]1c(cccc1)C.[O-]C(=O)[C@@H]1C2c3c(C([C@H]1C(=O)O)c1c2cccc1)cccc3.[nH+]1c(cccc1)C
• 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: 16.5185 ± 0.0006 Å
• b: 9.3246 ± 0.0003 Å
• c: 12.658 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.69 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No