Information card for entry 2019120

Structure parameters

• Chemical name: Carbonyl[tris(3-anilinocarbonyl-5-methylpyrazol-1-yl-κ<i>N</i>^2^)borato]copper(I) tetrahydrofuran trisolvate
• Formula: C46 H55 B Cu N9 O7
• Calculated formula: C46 H55 B Cu N9 O7
• SMILES: [Cu]12([n]3n([BH](n4[n]1c(cc4C)C(=O)Nc1ccccc1)n1[n]2c(cc1C)C(=O)Nc1ccccc1)c(cc3C(=O)Nc1ccccc1)C)C#[O].O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Improved syntheses, and structural and electronic characterization of carboxamide-substituted Tp^CONHPh,Me^ and Tp^CONH<i>t^-Bu,Me</i> ligands
• Authors of publication: Sirianni, Eric R.; Yap, Glenn P. A.; Akturk, Eser S.; Theopold, Klaus H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 947 - 953
• a: 13.131 ± 0.0015 Å
• b: 19.404 ± 0.002 Å
• c: 19.771 ± 0.002 Å
• α: 97.84 ± 0.002°
• β: 107.809 ± 0.002°
• γ: 97.599 ± 0.002°
• Cell volume: 4669.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes