Information card for entry 1507136

Structure parameters

• Common name: Coumarin 487
• Formula: C19 H23 N O2
• Calculated formula: C19 H23 N O2
• SMILES: C(c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)(C)(C)C
• Title of publication: Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 1
• Pages of publication: 727 - 737
• a: 22.261 ± 0.009 Å
• b: 7.709 ± 0.003 Å
• c: 20.227 ± 0.008 Å
• α: 90°
• β: 116.454 ± 0.004°
• γ: 90°
• Cell volume: 3108 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No