Information card for entry 7242783

Structure parameters

• Formula: C23 H28 N4 O3
• Calculated formula: C23 H28 N4 O3
• 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: 8.0523 ± 0.001 Å
• b: 10.7345 ± 0.0013 Å
• c: 13.0559 ± 0.0016 Å
• α: 97.828 ± 0.003°
• β: 97.868 ± 0.003°
• γ: 91.711 ± 0.003°
• Cell volume: 1106.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No