Information card for entry 7242776

Structure parameters

• Formula: C22 H26 N4 O5
• Calculated formula: C22 H26 N4 O5
• SMILES: O=C1N[C@]2(NC(=O)N([C@]2(N1C)c1ccccc1)C)c1ccccc1.O=C(OC)[C@@H](O)C
• Title of publication: Self-organization of 1,6-dialkyl-3a,6a-diphenylglycolurils in the crystalline state
• Authors of publication: Karnoukhova, Valentina A.; Baranov, Vladimir V.; Vologzhanina, Anna V.; Kravchenko, Angelina N.; Fedyanin, Ivan V.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 4312 - 4319
• a: 10.866 ± 0.0005 Å
• b: 12.6977 ± 0.0006 Å
• c: 15.5356 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.5 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No