Information card for entry 4066070

Structure parameters

• Formula: C42 H52 B Cu N6
• Calculated formula: C42 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)[CH2]=[CH]3CCCC
• 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: 9.0845 ± 0.0007 Å
• b: 12.6099 ± 0.0009 Å
• c: 17.7141 ± 0.0012 Å
• α: 97.856 ± 0.002°
• β: 97.736 ± 0.002°
• γ: 102.926 ± 0.002°
• Cell volume: 1930.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No