Information card for entry 1517679

Structure parameters

• Formula: C18 H18 B2 F8 N4
• Calculated formula: C18 H18 B2 F8 N4
• SMILES: C1(c2ccccn2)N(Cc2cccc[n+]12)Cc1cccc[nH+]1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Mechanistic Studies on Covalent Assemblies of Metal-Mediated Hemi-Aminal Ethers.
• Authors of publication: Jo, Hyun Hwa; Edupuganti, Ramakrishna; You, Lei; Dalby, Kevin N.; Anslyn, Eric V.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 158 - 164
• a: 7.9704 ± 0.0006 Å
• b: 9.6387 ± 0.0007 Å
• c: 26.395 ± 0.002 Å
• α: 90°
• β: 98.556 ± 0.004°
• γ: 90°
• Cell volume: 2005.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No