Information card for entry 7208226

Structure parameters

• Chemical name: coumarin-3-carboxylic acid+4,4'-bipyridylethane
• Formula: C32 H24 N2 O8
• Calculated formula: C32 H24 N2 O8
• SMILES: c1cc2c(cc1)cc(c(=O)o2)C(=O)O.n1ccc(cc1)CCc1ccncc1.c1cc2c(cc(c(=O)o2)C(=O)O)cc1
• Title of publication: Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals
• Authors of publication: Yan, Dongpeng; Delori, Amit; Lloyd, Gareth O.; Patel, Bhavnita; Friščić, Tomislav; Day, Graeme M.; Bučar, Dejan-Krešimir; Jones, William; Lu, Jun; Wei, Min; Evans, David G.; Duan, Xue
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5121
• a: 16.3933 ± 0.0006 Å
• b: 4.8921 ± 0.0002 Å
• c: 16.5326 ± 0.0008 Å
• α: 90°
• β: 103.209 ± 0.002°
• γ: 90°
• Cell volume: 1290.8 ± 0.1 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: 0.0787
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No