Information card for entry 2217085

Structure parameters

• Chemical name: 1<i>H</i>-Benzotriazol-3-ium (1<i>H</i>-benzotriazole-κ<i>N</i>^3^)trichloridocobalt(II) monohydrate
• Formula: C12 H13 Cl3 Co N6 O
• Calculated formula: C12 H13 Cl3 Co N6 O
• SMILES: [Co](Cl)(Cl)(Cl)[n]1n[nH]c2ccccc12.[nH]1n[nH+]c2ccccc12.O
• Title of publication: 1<i>H</i>-Benzotriazol-3-ium (1<i>H</i>-benzotriazole-κ<i>N</i>^3^)trichloridocobaltate(II) monohydrate: a reformulation
• Authors of publication: Sieroń, Lesław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m58 - m58
• a: 6.876 ± 0.0008 Å
• b: 7.8033 ± 0.0012 Å
• c: 16.657 ± 0.003 Å
• α: 95.45 ± 0.013°
• β: 95.962 ± 0.008°
• γ: 103.989 ± 0.009°
• Cell volume: 855.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes