Information card for entry 7703759

Structure parameters

• Chemical name: mly135
• Formula: C32 H31 B F4 N2 O2
• Calculated formula: C31 H30 B F4 N3 O2
• SMILES: O(c1c2c3c4c([n+](c2ccc1)CCc1ncccc1)cccc4n(c1c3c(OC)ccc1)CCC)C.[B](F)(F)(F)[F-]
• Title of publication: Tunable carbocation-based redox active ambiphilic ligands: synthesis, coordination and characterization.
• Authors of publication: Mei, Liangyong; Veleta, José M; Bloch, Jan; Goodman, Hannah J.; Pierce-Navarro, Dominic; Villalobos, Alejandro; Gianetti, Thomas L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16095 - 16105
• a: 10.823 ± 0.003 Å
• b: 21.139 ± 0.005 Å
• c: 12.359 ± 0.003 Å
• α: 90°
• β: 110.983 ± 0.012°
• γ: 90°
• Cell volume: 2640.1 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No