Information card for entry 7222005

Structure parameters

• Common name: lawsone-bipyridyl
• Formula: C30 H20 N2 O6
• Calculated formula: C30 H20 N2 O6
• SMILES: n1ccc(c2ccncc2)cc1.O=C1C(=CC(=O)c2ccccc12)O.C1(=O)C(=CC(=O)c2ccccc12)O
• Title of publication: Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
• Authors of publication: Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 7684
• a: 10.636 ± 0.0003 Å
• b: 4.7798 ± 0.0001 Å
• c: 23.0987 ± 0.0009 Å
• α: 90°
• β: 96.131 ± 0.002°
• γ: 90°
• Cell volume: 1167.57 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No