Information card for entry 7242778

Structure parameters

• Formula: C21 H24 N4 O4
• Calculated formula: C21 H24 N4 O4
• SMILES: O=C1NC2(NC(=O)N(C2(N1CC)c1ccccc1)CC)c1ccccc1.O=CO
• 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: 8.985 ± 0.0004 Å
• b: 23.1322 ± 0.0011 Å
• c: 9.9624 ± 0.0005 Å
• α: 90°
• β: 109.782 ± 0.001°
• γ: 90°
• Cell volume: 1948.42 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No