Information card for entry 1563168

Structure parameters

• Common name: (<i>S</i>)-Alanine ethyl ester tetracyanidoborate
• Chemical name: 1-Ethoxy-1-oxopropan-2-aminium tetracyanoborate
• Formula: C9 H12 B N5 O2
• Calculated formula: C9 H12 B N5 O2
• SMILES: [B](C#N)(C#N)(C#N)C#N.C[C@H]([NH3+])C(=O)OCC
• Title of publication: (<i>S</i>)-Alanine ethyl ester tetracyanidoborate, (C~5~H~12~NO)[B(CN)~4~]
• Authors of publication: Peppel, Tim; Köckerling, Martin
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210562
• a: 17.059 ± 0.001 Å
• b: 8.7467 ± 0.0004 Å
• c: 18.855 ± 0.001 Å
• α: 90°
• β: 111.468 ± 0.004°
• γ: 90°
• Cell volume: 2618.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes