Information card for entry 1567005

Structure parameters

• Formula: C22 H16 B Cu F6 N4
• Calculated formula: C22 H16 B Cu F6 N4
• SMILES: [Cu]12([n]3n(ccc3C(F)(F)F)[B](n3[n]1c(cc3)C(F)(F)F)(c1ccccc1)c1ccccc1)[CH]#[CH]2
• Title of publication: Isolable acetylene complexes of copper and silver
• Authors of publication: Noonikara-Poyil, Anurag; Ridlen, Shawn G.; Fernández, Israel; Dias, H. V. Rasika
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7190 - 7203
• a: 10.1272 ± 0.0002 Å
• b: 10.3873 ± 0.0002 Å
• c: 12.0427 ± 0.0003 Å
• α: 75.542 ± 0.001°
• β: 65.639 ± 0.001°
• γ: 76.936 ± 0.001°
• Cell volume: 1106.56 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No