Information card for entry 7712733

Structure parameters

• Common name: 22106z
• Formula: C21 H18 B F3 Mo N6 O2
• Calculated formula: C21 H18 B F3 Mo N6 O2
• SMILES: [Mo]1234([n]5n(ccc5)[B](n5[n]1ccc5)(n1[n]2ccc1)c1cc(F)c(F)c(F)c1)([C](=[CH2]3)(C)C4)(C#[O])C#[O]
• 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: 20.9464 ± 0.0007 Å
• b: 13.3844 ± 0.0005 Å
• c: 15.8056 ± 0.0005 Å
• α: 90°
• β: 94.4542 ± 0.0014°
• γ: 90°
• Cell volume: 4417.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No