Information card for entry 7040173

Structure parameters

• Formula: C18 H15 Cl2 N9 Zn
• Calculated formula: C18 H15 Cl2 N9 Zn
• SMILES: c12ccccc1[n](n[nH]2)[Zn](Cl)(Cl)[n]1c2c(cccc2)[nH]n1.c12ccccc1nn[nH]2
• Title of publication: Mechanochemical and thermal formation of 1H-benzotriazole coordination polymers and complexes of 3d-transition metals with intriguing dielectric properties.
• Authors of publication: Brede, Franziska A.; Mühlbach, Friedrich; Sextl, Gerhard; Müller-Buschbaum, Klaus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10609 - 10619
• a: 7.4412 ± 0.001 Å
• b: 38.081 ± 0.005 Å
• c: 7.555 ± 0.0009 Å
• α: 90°
• β: 101.859 ± 0.005°
• γ: 90°
• Cell volume: 2095.2 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1008
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No