Information card for entry 4507380

Structure parameters

• Formula: C25 H20 N3 O3
• Calculated formula: C25 H20 N3 O3
• SMILES: O(c1c(OC)cc(c2nc3nc(OCC)c(C#N)c(c3cc2)c2ccccc2)cc1)C
• Title of publication: Polymorphism-Triggered Reversible Thermochromic Fluorescence of a Simple 1,8-Naphthyridine
• Authors of publication: Fernández-Mato, Antonio; García, Marcos D.; Peinador, Carlos; Quintela, José M.; Sánchez-Andújar, Manuel; Pato-Doldán, Breogán; Señarís-Rodríguez, M. Antonia; Tordera, Daniel; Bolink, Henk J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 460
• a: 15.9397 ± 0.0006 Å
• b: 9.6503 ± 0.0004 Å
• c: 26.8957 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4137.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No