Information card for entry 4315252

Structure parameters

• Formula: C48 H44 B4 Co2 N16 O2
• Calculated formula: C48 H44 B4 Co2 N16 O2
• SMILES: [B@@]12([O]3[B@](c4ccccc4)(n4ccc[n]4[Co]43([n]3cccn13)n1ccc[n]1[Co]13([O]5[B@](c6ccccc6)(n6ccc[n]16)[n]1cccn1[B@]5(c1ccccc1)n1ccc[n]31)n1ccc[n]41)n1ccc[n]21)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: 10.546 ± 0.0005 Å
• b: 15.5314 ± 0.0008 Å
• c: 14.9445 ± 0.0007 Å
• α: 90°
• β: 97.447 ± 0.004°
• γ: 90°
• Cell volume: 2427.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No