Information card for entry 1574378

Structure parameters

• Formula: C12 H17 Cl3 N4 Zn
• Calculated formula: C12 H17 Cl3 N4 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[n]1c(NC)cccc1.[nH+]1c(NC)cccc1
• Title of publication: Tuning covalent bonding in zinc-based hybrid halides towards tunable room-temperature phosphorescence
• Authors of publication: Cui, Yibo; Lin, Jiawei; Liu, Kunjie; Shao, Yuhe; Zhao, Dong; Guo, Zhongnan; Zhao, Jing; Xia, Zhiguo; Liu, Quanlin
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8291 - 8301
• a: 7.4537 ± 0.0004 Å
• b: 14.2418 ± 0.0007 Å
• c: 15.4069 ± 0.0006 Å
• α: 90°
• β: 91.025 ± 0.002°
• γ: 90°
• Cell volume: 1635.24 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No