Information card for entry 7222007

Structure parameters

• Common name: lawsone-trimethylenebipyridine
• Formula: C33 H26 N2 O6
• Calculated formula: C33 H26 N2 O6
• SMILES: C1(=O)C(=CC(=O)c2ccccc12)O.n1ccc(cc1)CCCc1ccncc1.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: 22.5402 ± 0.0009 Å
• b: 50.511 ± 0.002 Å
• c: 4.6451 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5288.6 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No