Information card for entry 4517054

Structure parameters

• Formula: C20 H44 B20 Cl2 Co N2 O3
• Calculated formula: C20 H44 B20 Cl2 Co N2 O3
• SMILES: [Co](Cl)(Cl)([n]1ccc([C@@H](O)[C]2345[C]678(C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cc1)[n]1ccc([C@@H](O)[C]2345[C]678(C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cc1.[Co](Cl)(Cl)([n]1ccc([C@H](O)[C]2345[C]678(C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cc1)[n]1ccc([C@H](O)[C]2345[C]678(C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cc1.OCC.OCC
• Title of publication: Metallosupramolecular Chemistry of Novel Chiral closo-o-Carboranylalcohol Pyridine and Quinoline Ligands: Syntheses, Characterization, and Properties of Cobalt Complexes
• Authors of publication: Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Light, Mark E.; Hursthouse, Michael B.; Aliaga-Alcalde, Núria
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5720
• a: 14.4006 ± 0.0003 Å
• b: 22.0313 ± 0.0005 Å
• c: 23.8677 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7572.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No