Information card for entry 1567016

Structure parameters

• Formula: C16 H15 Cl2 N4 Zn
• Calculated formula: C14 H14 Cl2 N6 Zn
• SMILES: [Zn](Cl)(Cl)([n]1c2c([nH]n1)ccc(c2)C)[n]1c2ccc(cc2[nH]n1)C
• Title of publication: Color-tunable persistent luminescence in 1D zinc–organic halide microcrystals for single-component white light and temperature-gating optical waveguides
• Authors of publication: Zhou, Bo; Yan, Dongpeng
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.5306 ± 0.0004 Å
• b: 8.4502 ± 0.0004 Å
• c: 14.2634 ± 0.0004 Å
• α: 106.449 ± 0.003°
• β: 92.468 ± 0.004°
• γ: 101.093 ± 0.004°
• Cell volume: 849.64 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No