Information card for entry 2104988

Structure parameters

• Common name: LD 473
• Formula: C17 H19 F3 N2 O
• Calculated formula: C17 H19 F3 N2 O
• SMILES: C1(c2cc3c(cc(=O)n(c3cc2N(C1C)C)C)C(F)(F)F)(C)C
• Title of publication: Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 560 - 568
• a: 12.1853 ± 0.0005 Å
• b: 12.2242 ± 0.0004 Å
• c: 10.6361 ± 0.0003 Å
• α: 90°
• β: 93.4529 ± 0.0011°
• γ: 90°
• Cell volume: 1581.43 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes