Information card for entry 1572814

Structure parameters

• Chemical name: 1
• Formula: C15 H9 Cl N4
• Calculated formula: C15 H9 Cl N4
• SMILES: Clc1c(/C=C(/c2[nH]c3c(n2)cccc3)C#N)ccnc1
• 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: 13.6775 ± 0.0008 Å
• b: 7.0104 ± 0.0003 Å
• c: 26.4013 ± 0.0012 Å
• α: 90°
• β: 95.209 ± 0.005°
• γ: 90°
• Cell volume: 2521 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No