Information card for entry 7131912

Structure parameters

• Formula: C64 H70 B Cu N P
• Calculated formula: C64 H70 B Cu N P
• SMILES: B1(N([Cu][P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C(=C(C(=C1c1ccccc1)c1ccccc1)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: 16.9971 ± 0.0002 Å
• b: 10.8689 ± 0.0002 Å
• c: 28.2935 ± 0.0003 Å
• α: 90°
• β: 93.611 ± 0.001°
• γ: 90°
• Cell volume: 5216.56 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No