Information card for entry 7042000

Structure parameters

• Chemical name: Tetrabutylammonium bis(2,3-oxypyrazine)borate
• Formula: C24 H40 B N5 O4
• Calculated formula: C24 H40 B N5 O4
• SMILES: c12c(nccn1)O[B]1(O2)Oc2c(nccn2)O1.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: New lithium borates with bistetrazolato(2-) and pyrazinediolato(2-) ligands - potentially interesting lithium electrolyte additives.
• Authors of publication: Finger, Lars H.; Venker, Alexander; Schröder, Fabian G; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 3014 - 3024
• a: 10.7012 ± 0.0007 Å
• b: 16.4098 ± 0.001 Å
• c: 15.3653 ± 0.0009 Å
• α: 90°
• β: 103.945 ± 0.002°
• γ: 90°
• Cell volume: 2618.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No