Information card for entry 7245007

Structure parameters

• Chemical name: trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid
• Formula: C30 H28 N2 O4
• Calculated formula: C30 H28 N2 O4
• SMILES: OC(=O)[C@@H]1C2c3c(C([C@H]1C(=O)O)c1c2cccc1)cccc3.n1ccc(cc1)C.n1ccc(cc1)C.OC(=O)[C@H]1C2c3c(C([C@@H]1C(=O)O)c1c2cccc1)cccc3.n1ccc(cc1)C.n1ccc(cc1)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: 9.5395 ± 0.0005 Å
• b: 13.2797 ± 0.0007 Å
• c: 20.6305 ± 0.0012 Å
• α: 90°
• β: 99.679 ± 0.003°
• γ: 90°
• Cell volume: 2576.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No