Information card for entry 7242774

Structure parameters

• Formula: C19 H22 N4 O3
• Calculated formula: C19 H22 N4 O3
• SMILES: O=C1NC2(NC(=O)N(C2(N1C)c1ccccc1)C)c1ccccc1.OC
• 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: 9.4667 ± 0.001 Å
• b: 9.5371 ± 0.001 Å
• c: 10.9139 ± 0.0011 Å
• α: 71.045 ± 0.002°
• β: 72.014 ± 0.002°
• γ: 82.789 ± 0.002°
• Cell volume: 886.04 ± 0.16 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: 0.0588
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No