Information card for entry 7245009

Structure parameters

• Common name: trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid
• Formula: C24 H21 N O4
• Calculated formula: C24 H21 N O4
• SMILES: OC(=O)[C@@H]1C2c3c(C([C@H]1C(=O)[O-])c1c2cccc1)cccc3.[nH+]1cc(ccc1)C.OC(=O)[C@H]1C2c3c(C([C@@H]1C(=O)[O-])c1c2cccc1)cccc3.[nH+]1cc(ccc1)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: 8.8567 ± 0.0005 Å
• b: 12.359 ± 0.0007 Å
• c: 18.2675 ± 0.001 Å
• α: 90°
• β: 100.8 ± 0.002°
• γ: 90°
• Cell volume: 1964.14 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No