Information card for entry 7040170

Structure parameters

• Formula: C48 H40 Cl2 Co N24
• Calculated formula: C48 H40 Cl2 Co N24
• SMILES: c12ccccc1[n](n[nH]2)[Co](Cl)(Cl)([n]1c2c(cccc2)[nH]n1)([n]1c2c(cccc2)[nH]n1)[n]1c2c(cccc2)[nH]n1.c12[nH]nnc1cccc2.c12ccccc2nn[nH]1.c12ccccc2nn[nH]1.c12ccccc2nn[nH]1
• 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: 16.2192 ± 0.0016 Å
• b: 16.2192 ± 0.0016 Å
• c: 8.8865 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2337.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No