Information card for entry 7705464

Structure parameters

• Formula: C43 H45 B Cu N7
• Calculated formula: C43 H45 B Cu N7
• SMILES: [Cu]12([N]#Cc3ccccc3)[n]3n(ccc3c3c(cc(cc3C)C)C)[BH](n3[n]1c(cc3)c1c(cc(cc1C)C)C)n1[n]2c(cc1)c1c(cc(cc1C)C)C
• Title of publication: Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes.
• Authors of publication: Álvarez, María; Molina, Francisco; Fructos, Manuel R.; Urbano, Juan; Álvarez, Eleuterio; Sodupe, Mariona; Lledós, Agustí; Pérez, Pedro J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14647 - 14655
• a: 19.4925 ± 0.0007 Å
• b: 11.5549 ± 0.0004 Å
• c: 16.8158 ± 0.0006 Å
• α: 90°
• β: 90.485 ± 0.002°
• γ: 90°
• Cell volume: 3787.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No