Information card for entry 4328022

Structure parameters

• Chemical name: bis(tris(5-methylpyrazolylmethane))iron(II) triphenylcyanoborate, acetonitrile solvate
• Formula: C68 H68 B2 Fe N16
• Calculated formula: C68 H68 B2 Fe N16
• SMILES: [B](C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.C12n3c(C)cc[n]3[Fe]34([n]5n1c(cc5)C)([n]1ccc(n21)C)[n]1ccc(n1C(n1c(cc[n]31)C)n1[n]4ccc1C)C.N#CC.B(C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 14.7202 ± 0.001 Å
• b: 10.2357 ± 0.0007 Å
• c: 22.3913 ± 0.0015 Å
• α: 90°
• β: 109.313 ± 0.004°
• γ: 90°
• Cell volume: 3183.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No