Information card for entry 4327308

Structure parameters

• Common name: 5
• Chemical name: 1,3,5-Tris[2'-((3,5-dimethylpyrazol-1-yl)methyl) phenyl]benzene
• Formula: C42 H42 N6
• Calculated formula: C42 H42 N6
• SMILES: c1(cc(n(n1)Cc1c(cccc1)c1cc(c2c(cccc2)Cn2c(cc(n2)C)C)cc(c2c(cccc2)Cn2c(cc(n2)C)C)c1)C)C
• Title of publication: A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II)
• Authors of publication: Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 9713 - 9720
• a: 24.5701 ± 0.0011 Å
• b: 24.5701 ± 0.0011 Å
• c: 10.1453 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5304.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No