Information card for entry 4321603

Structure parameters

• Formula: C32 H45 B2 Co N12
• Calculated formula: C32 H45 B2 Co N12
• SMILES: [Co]123([n]4n(ccc4CC(C)(C)C)[BH](n4[n]1c(cc4)CC(C)(C)C)n1[n]2c(cc1)CC(C)(C)C)[n]1n(cc(c1)C#N)[BH2]n1[n]3cc(c1)C#N
• Title of publication: Dihydrobis(4-cyanopyrazol-1-yl)borate, [Bp4CN], a Functionalized Heteroscorpionate Ligand with Cross-Linking Potential
• Authors of publication: Arnold L. Rheingold; Christopher D. Incarvito; Swiatoslaw Trofimenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5569 - 5571
• a: 33.801 ± 0.006 Å
• b: 10.9292 ± 0.0018 Å
• c: 20.488 ± 0.003 Å
• α: 90°
• β: 103.545 ± 0.003°
• γ: 90°
• Cell volume: 7358 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No