Information card for entry 4315248

Structure parameters

• Formula: C22 H22 B2 Cl Cu N7
• Calculated formula: C22 H22 B2 Cl Cu N7
• SMILES: [Cu]12(Cl)[N]3(C)[B@](n4[n]1ccc4)(n1[n]([B@@]3(n3[n]2ccc3)c2ccccc2)ccc1)c1ccccc1
• Title of publication: Fourth Generation Scorpionates: Coordination Behavior of a New Class of Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
• Authors of publication: Elena V. Mutseneck; Susanne Bieller; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3540 - 3552
• a: 10.8061 ± 0.0011 Å
• b: 12.8424 ± 0.0014 Å
• c: 18.62 ± 0.002 Å
• α: 73.42 ± 0.008°
• β: 74.722 ± 0.008°
• γ: 87.42 ± 0.008°
• Cell volume: 2387.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No