Information card for entry 4315249

Structure parameters

• Formula: C22 H23 B2 Cl2 Co N7
• Calculated formula: C22 H23 B2 Cl2 Co N7
• SMILES: [Co]1(Cl)(Cl)[n]2n([B]3([NH](C)[B](n4[n]1ccc4)(n1[n]3ccc1)c1ccccc1)c1ccccc1)ccc2
• 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: 9.2228 ± 0.0009 Å
• b: 9.9006 ± 0.0009 Å
• c: 14.4611 ± 0.0013 Å
• α: 96.443 ± 0.007°
• β: 105.37 ± 0.007°
• γ: 96.724 ± 0.008°
• Cell volume: 1250.2 ± 0.2 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: 0.0609
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No