Information card for entry 7018820

Structure parameters

• Formula: C52 H52 B Cu N6
• Calculated formula: C52 H52 B Cu N6
• SMILES: [Cu]123([n]4n(ccc4c4c(cc(cc4C)C)C)[BH](n4[n]1c(cc4)c1c(cc(cc1C)C)C)n1[n]2c(cc1)c1c(cc(cc1C)C)C)[CH]#[C]3c1ccccc1.C#Cc1ccccc1
• Title of publication: Hydrotris(3-mesitylpyrazolyl)borato-copper(i) alkyne complexes: synthesis, structural characterization and rationalization of their activities as alkyne cyclopropenation catalysts.
• Authors of publication: Martín, Carmen; Sierra, Marta; Alvarez, Eleuterio; Belderrain, Tomás R; Pérez, Pedro J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5319 - 5325
• a: 9.1406 ± 0.0006 Å
• b: 20.6632 ± 0.0015 Å
• c: 23.8733 ± 0.0017 Å
• α: 90°
• β: 97.186 ± 0.002°
• γ: 90°
• Cell volume: 4473.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No