Information card for entry 1512132

Structure parameters

• Common name: Coumarin 445
• Chemical name: 7-(ethylamino)-4-methyl-2H-chromen-2-one
• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: Cc1cc(=O)oc2cc(ccc12)NCC
• Title of publication: Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 27
• Pages of publication: 14130
• a: 13.786 ± 0.006 Å
• b: 5.596 ± 0.002 Å
• c: 15.675 ± 0.005 Å
• α: 90°
• β: 122.93 ± 0.03°
• γ: 90°
• Cell volume: 1015 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No