Information card for entry 2022221

Structure parameters

• Common name: Sparteinium spiroborate ethanol monosolvate
• Chemical name: 7-Aza-15-azoniatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadecane 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane ethanol monosolvate
• Formula: C25 H45 B N6 O9
• Calculated formula: C25 H45 B N6 O9
• SMILES: [B]12(O[C@@H](C(=O)N)[C@@H](O1)C(=O)N)O[C@@H](C(=O)N)[C@@H](O2)C(=O)N.OCC.N12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](CCCC2)C1
• Title of publication: Chiral anionic layers in tartramide spiroborate salts and variable solvation for [N<i>R</i>~4~][B(TarNH~2~)~2~] (<i>R</i> = Et, Pr or Bu)
• Authors of publication: Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 695 - 705
• a: 10.41666 ± 0.00015 Å
• b: 15.3809 ± 0.0002 Å
• c: 18.0053 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884.77 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes