Information card for entry 7200393

Structure parameters

• Common name: 2,2'-Diphenyl-3,3-biquinazoline-4,4-dione
• Chemical name: 2,2'-Diphenyl-3,3-biquinazoline-4,4-dione
• Formula: C28 H18 N4 O2
• Calculated formula: C28 H18 N4 O2
• SMILES: O=c1n(n2c(nc3ccccc3c2=O)c2ccccc2)c(nc2ccccc12)c1ccccc1
• Title of publication: Stereostructural behaviour of N‒N atropisomers: Two conglomerate crystallisations and a crystallisation-induced deracemisation
• Authors of publication: Arthur, Richard J.; Coogan, Michael P.; Casadesus, Meritxell; Haigh, Robert; Headspith, D. A.; Francesconi, M. Grazia; Laye, Rebecca H.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 610 - 619
• a: 15.979 ± 0.003 Å
• b: 14.653 ± 0.003 Å
• c: 18.466 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4323.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No