Information card for entry 7712731

Structure parameters

• Common name: 22111z
• Formula: C26 H31 B F3 Mo N7 O3
• Calculated formula: C26 H31 B F3 Mo N7 O3
• SMILES: [n]12n(ccc1)[B]1(n3[n](ccc3)[Mo]2([n]2n1ccc2)(C#[O])(C#[O])C#[O])c1cc(F)c(F)c(F)c1.[N+](CC)(CC)(CC)CC
• 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: 9.0744 ± 0.0004 Å
• b: 18.9906 ± 0.0008 Å
• c: 16.6747 ± 0.0006 Å
• α: 90°
• β: 96.281 ± 0.002°
• γ: 90°
• Cell volume: 2856.3 ± 0.2 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: 0.052
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No