Information card for entry 7131915

Structure parameters

• Formula: C80 H68 B2 Cu2 N2
• Calculated formula: C80 H68 B2 Cu2 N2
• SMILES: [Cu]123N4C(=C(C(=C(B4[c]45[Cu]1(N1B(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[c]12[c]3(cc(cc1C)C)C)[c]5(cc(cc4C)C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Coinage metal complexes of BN analogues of m-terphenyl ligands
• Authors of publication: Lamprecht, Anna; Lindl, Felix; Endres, Lukas; Krummenacher, Ivo; Braunschweig, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 23.4246 ± 0.0002 Å
• b: 11.8624 ± 0.0001 Å
• c: 24.9377 ± 0.0002 Å
• α: 90°
• β: 117.985 ± 0.001°
• γ: 90°
• Cell volume: 6119.23 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No