Information card for entry 7700143

Structure parameters

• Formula: C21 H14 F I2 N3 Zn
• Calculated formula: C21 H14 F I2 N3 Zn
• SMILES: [Zn]12(I)(I)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(F)cc1)c1[n]2cccc1
• Title of publication: Synthesis, characterization, photoluminescence, anti-tumor activity, DFT calculations and molecular docking with proteins of zinc(ii) halogen substituted terpyridine compounds.
• Authors of publication: Liang, Xing; Jiang, Jinzhang; Xue, Xingyong; Huang, Ling; Ding, Xuanxuan; Nong, Dongmei; Chen, Hailan; Pan, Lixia; Ma, Zhen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 28
• Pages of publication: 10488 - 10504
• a: 14.0571 ± 0.0004 Å
• b: 14.9076 ± 0.0003 Å
• c: 19.674 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4122.84 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No