Information card for entry 2237502

Structure parameters

• Chemical name: 1,3-Dimethyl-1<i>H</i>-1,2,3-benzotriazol-3-ium tetrachloridoferrate(III)
• Formula: C8 H10 Cl4 Fe N3
• Calculated formula: C8 H10 Cl4 Fe N3
• SMILES: n1(n[n+](c2ccccc12)C)C.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: 1,3-Dimethyl-1<i>H</i>-1,2,3-benzotriazol-3-ium tetrachloridoferrate(III)
• Authors of publication: Sun, Zan; Hu, Dong-Cheng; Liu, Jia-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: m148
• a: 10.292 ± 0.0005 Å
• b: 12.5518 ± 0.0006 Å
• c: 22.5857 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2917.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes