Information card for entry 7712735

Structure parameters

• Common name: 22105z
• Formula: C30 H22 B2 Cu F6 N12
• Calculated formula: C30 H22 B2 Cu F6 N12
• SMILES: [n]12n(ccc1)[B]1(n3[n](ccc3)[Cu]32([n]2n1ccc2)[n]1n(ccc1)[B](n1[n]3ccc1)(n1nccc1)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
• Title of publication: Exploring opportunities for tuning phenyltris(pyrazol-1-yl)borate donation by varying the extent of phenyl substituent fluorination.
• Authors of publication: Fischer, Paul J.; Roe, Charley B.; Stephenson, Jasmine N.; Dunscomb, Rachel J.; Carthy, Camille L.; Nataro, Chip; Young, Jr, Victor G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 10.5103 ± 0.0007 Å
• b: 14.6077 ± 0.0013 Å
• c: 21.4716 ± 0.0019 Å
• α: 91.514 ± 0.003°
• β: 92.467 ± 0.003°
• γ: 102.182 ± 0.003°
• Cell volume: 3217.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No