Information card for entry 2206647

Structure parameters

• Chemical name: Hexakis(1-oxido-1H-benzotriazol-3-ium-κO)iron(III) tris(perchlorate) acetonitrile disolvate
• Formula: C40 H36 Cl3 Fe N20 O18
• Calculated formula: C40 H36 Cl3 Fe N20 O18
• SMILES: c12c(n(n[nH]1)=[O][Fe]([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)([O]=n1c3c(cccc3)[nH]n1)[O]=n1c3c(cccc3)[nH]n1)cccc2.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C
• Title of publication: Hexakis(1-oxido-1<i>H</i>-benzotriazol-3-ium-κ<i>O</i>)iron(III) tris(perchlorate) acetonitrile disolvate
• Authors of publication: Zhang, Xian-Ming
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o1799 - o1800
• a: 10.2197 ± 0.0004 Å
• b: 10.2197 ± 0.0004 Å
• c: 28.3118 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2560.79 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No