Information card for entry 7242782

Structure parameters

• Formula: C25 H27 N5 O2
• Calculated formula: C25 H27 N5 O2
• 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: 13.2527 ± 0.0011 Å
• b: 13.5955 ± 0.0011 Å
• c: 14.5032 ± 0.0012 Å
• α: 112.5 ± 0.0017°
• β: 98.1336 ± 0.0017°
• γ: 104.91 ± 0.0018°
• Cell volume: 2247.1 ± 0.3 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: 0.0831
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1466
• 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