Information card for entry 7204376

Structure parameters

• Formula: C47 H35 N O4
• Calculated formula: C47 H35 N O4
• SMILES: O=C1[C@@]2([C@@H]3[C@H]([C@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)N(C3=O)c1cccc2ccccc12)c1ccccc1.O=C(C)CC
• Title of publication: Non-hydroxylic clathrate hosts of [4 + 2]π cycloadducts of phencyclone and N-arylmaleimides: recognition of aromatic guests
• Authors of publication: Yoshitake, Yasuyuki; Misaka, Junichi; Setoguchi, Koji; Abe, Masaki; Kawaji, Tomohiro; Eto, Masashi; Harano, Kazunobu
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 1611 - 1619
• a: 10.843 ± 0.003 Å
• b: 13.916 ± 0.002 Å
• c: 23.573 ± 0.001 Å
• α: 90°
• β: 91.144 ± 0.01°
• γ: 90°
• Cell volume: 3556.2 ± 1.1 ų
• Cell temperature: 293.2 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 significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No