Information card for entry 4328026

Structure parameters

• Chemical name: bis(tris(5-methylpyrazolylmethane))iron(II) perchlorate
• Formula: C26 H32 Cl2 Fe N12 O8
• Calculated formula: C26 H32 Cl2 Fe N12 O8
• SMILES: C12n3c(cc[n]3[Fe]34([n]5ccc(C)n15)([n]1ccc(C)n21)[n]1ccc(C)n1C(n1c(cc[n]31)C)n1c(cc[n]41)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Tris(5-methylpyrazolyl)methane: Synthesis and Properties of Its Iron(II) Complex
• Authors of publication: Margaret A. Goodman; Alexander Y. Nazarenko; Barbara J. Casavant; Zhanjie Li; William W. Brennessel; Michael J. DeMarco; Gen Long; M. Scott Goodman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1084 - 1093
• a: 11.0644 ± 0.0012 Å
• b: 11.0644 ± 0.0012 Å
• c: 21.42 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2270.9 ± 0.6 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No