Information card for entry 4066071

Structure parameters

• Formula: C42 H50 B Cu N6
• Calculated formula: C42 H50 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]1CCCC[CH]3=1
• Title of publication: Copper(I)−Olefin Complexes: The Effect of the Trispyrazolylborate Ancillary Ligand in Structure and Reactivity
• Authors of publication: Martín, Carmen; Muñoz-Molina, José María; Locati, Abel; Alvarez, Eleuterio; Maseras, Feliu; Belderrain, Tomás R.; Pérez, Pedro J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3481
• a: 16.3641 ± 0.0009 Å
• b: 11.8396 ± 0.0006 Å
• c: 19.3116 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3741.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No