Information card for entry 4076896

Structure parameters

• Common name: compound 2
• Formula: C34 H53 B Co N6
• Calculated formula: C34 H53 B Co N6
• 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)c1ccc(cc1)C
• 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: 9.3235 ± 0.0004 Å
• b: 15.3962 ± 0.0007 Å
• c: 24.3715 ± 0.0008 Å
• α: 90°
• β: 96.615 ± 0.002°
• γ: 90°
• Cell volume: 3475.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No