Information card for entry 7038238

Structure parameters

• Formula: C37 H45 B Cl2 Cu N7
• Calculated formula: C37 H45 B Cl2 Cu N7
• SMILES: [Cu]12([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)[NH3].ClCCl
• Title of publication: Copper-induced ammonia N-H functionalization.
• Authors of publication: Álvarez, María; Álvarez, Eleuterio; Fructos, Manuel R.; Urbano, Juan; Pérez, Pedro J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14628 - 14633
• a: 16.3142 ± 0.0006 Å
• b: 11.7106 ± 0.0004 Å
• c: 19.3881 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3704.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0808
• 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