Information card for entry 1572815

Structure parameters

• Chemical name: 1
• Formula: C19 H14 N4 O
• Calculated formula: C19 H14 N4 O
• SMILES: O.[nH]1c(nc2c1cccc2)C(=C\c1ccc2ncccc2c1)\C#N
• Title of publication: Solution and solid-state fluorescence emission from cyanostyrene molecules with multiple nitrogen atoms.
• Authors of publication: Chen, Yang; Sahoo, Smruti Ranjan; Baryshnikov, Glib V.; Gao, Lei; Zhu, Zhijia; Wu, Hongwei
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 42
• Pages of publication: 26816 - 26822
• a: 10.8369 ± 0.0008 Å
• b: 7.3671 ± 0.0007 Å
• c: 20.0273 ± 0.0014 Å
• α: 90°
• β: 104.078 ± 0.007°
• γ: 90°
• Cell volume: 1550.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0762
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No