Information card for entry 1507137

Structure parameters

• Common name: Coumarin 498
• Formula: C16 H17 N O4 S
• Calculated formula: C16 H17 N O4 S
• SMILES: CS(=O)(=O)c1c(=O)oc2c3c4c(cc2c1)CCCN4CCC3
• 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: 11.466 ± 0.002 Å
• b: 15.725 ± 0.003 Å
• c: 18.776 ± 0.006 Å
• α: 90°
• β: 119.73 ± 0.02°
• γ: 90°
• Cell volume: 2939.8 ± 1.3 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: 0.0915
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No