Information card for entry 7039754

Structure parameters

• Formula: C19 H12 Cl3 N3 Zn
• Calculated formula: C19 H12 Cl3 N3 Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2c(nc3ccc(Cl)cc3c2c2ccccc2)c2[n]1cccc2
• Title of publication: Anion directed structural diversity in zinc complexes with conformationally flexible quinazoline ligand: structural, spectral and theoretical studies.
• Authors of publication: Dwivedi, Nidhi; Panja, Sumit Kumar; Monika, ?; Saha, Satyen; Sunkari, Sailaja S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 12053 - 12068
• a: 8.935 ± 0.005 Å
• b: 11.989 ± 0.005 Å
• c: 17.442 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No