Information card for entry 4076894

Structure parameters

• Common name: compound 1a
• Formula: C31 H49 B Co N6 O2
• Calculated formula: C31 H49 B Co N6 O2
• SMILES: [Co]12([n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)C#CC(=O)OC
• Title of publication: Synthesis and Characterization of Coordinatively Unsaturated Alkynyl- and Aryl-Cobalt Complexes with 15 Valence Electrons, TpiPr2Co−R, Bearing the Hydrotris(3,5-diisopropylpyrazolyl)borato Ligand (TpiPr2)
• Authors of publication: Yoshimitsu, Shin-ichi; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3762
• a: 17.9286 ± 0.0007 Å
• b: 21.6998 ± 0.0008 Å
• c: 8.7517 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3404.8 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No