Information card for entry 7208225

Structure parameters

• Chemical name: coumarin-3-carboxylic acid+4,4'-bipyridine
• Formula: C30 H20 N2 O8
• Calculated formula: C30 H20 N2 O8
• SMILES: c1ccc2c(c1)cc(c(=O)o2)C(=O)O.n1ccc(cc1)c1ccncc1.c1ccc2c(cc(c(=O)o2)C(=O)O)c1
• 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: 3.9099 ± 0.0001 Å
• b: 20.2636 ± 0.0003 Å
• c: 15.3093 ± 0.0003 Å
• α: 90°
• β: 91.346 ± 0.001°
• γ: 90°
• Cell volume: 1212.6 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No