Information card for entry 7040169

Structure parameters

• Formula: C12 H10 Cl2 Co N6
• Calculated formula: C12 H10 Cl2 Co N6
• SMILES: [Co](Cl)(Cl)([n]1n[nH]c2c1cccc2)[n]1n[nH]c2c1cccc2
• 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: 7.56 ± 0.004 Å
• b: 13.9232 ± 0.0009 Å
• c: 13.849 ± 0.003 Å
• α: 90°
• β: 92.069 ± 0.002°
• γ: 90°
• Cell volume: 1456.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No