Information card for entry 4517050

Structure parameters

• Formula: C16 H34 B20 Cl2 Co N2 O2
• Calculated formula: C16 H34 B20 Cl2 Co N2 O2
• SMILES: [BH]1234[BH]567[C]891([CH]1%105[BH]5%11%12[BH]%1371[BH]126[BH]25%13[BH]56%12[BH]8%10%11[BH]395[BH]4126)[C@H]1c2[n](cccc2)[Co]2([OH]1)(Cl)([n]1c([C@H]([C]3456[BH]789[BH]%10%113[BH]3%124[BH]4%135[CH]569[BH]697[BH]78%10[BH]8%113[BH]3%124[BH]%1356[BH]9783)[OH]2)cccc1)Cl.[BH]1234[BH]567[C]891([CH]1%105[BH]5%11%12[BH]%1371[BH]126[BH]25%13[BH]56%12[BH]8%10%11[BH]395[BH]4126)[C@@H]1c2[n](cccc2)[Co]2([OH]1)(Cl)([n]1c([C@@H]([C]3456[BH]789[BH]%10%113[BH]3%124[BH]4%135[CH]569[BH]697[BH]78%10[BH]8%113[BH]3%124[BH]%1356[BH]9783)[OH]2)cccc1)Cl
• 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: 21.559 ± 0.001 Å
• b: 13.4149 ± 0.0007 Å
• c: 11.4446 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3309.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No