Information card for entry 7712728

Structure parameters

• Formula: C18 H11 B F3 Mn N6 O3
• Calculated formula: C18 H11 B F3 Mn N6 O3
• SMILES: [n]12n(ccc1)[B]1(n3[n](ccc3)[Mn]2([n]2n1ccc2)(C#[O])(C#[O])C#[O])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: 8.0619 ± 0.0006 Å
• b: 10.3783 ± 0.0007 Å
• c: 13.2434 ± 0.0011 Å
• α: 112.867 ± 0.002°
• β: 92.257 ± 0.002°
• γ: 103.333 ± 0.002°
• Cell volume: 983.12 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No