Information card for entry 7208228

Structure parameters

• Chemical name: coumarin-3-carboxylic acid+pyridine-2,6-diamine
• Formula: C15 H13 N3 O4
• Calculated formula: C15 H13 N3 O4
• SMILES: c1ccc2c(cc(c(=O)o2)C(=O)[O-])c1.c1cc(N)[nH+]c(c1)N
• 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: 13.8797 ± 0.0002 Å
• b: 12.9776 ± 0.0005 Å
• c: 7.3847 ± 0.0006 Å
• α: 90°
• β: 90.383 ± 0.002°
• γ: 90°
• Cell volume: 1330.14 ± 0.12 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: 0.0549
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No