Information card for entry 7219125

Structure parameters

• Formula: C16 H26 B2 N2 O8
• Calculated formula: C16 H26 B2 N2 O8
• SMILES: B(O)(O)c1ccc(B(O)O)cc1.[NH2+]1[C@H](C(=O)[O-])CCC1.[NH2+]1[C@H](C(=O)[O-])CCC1
• Title of publication: On molecular complexes derived from amino acids and nicotinamides in combination with boronic acids
• Authors of publication: Hernández-Paredes, Javier; Olvera-Tapia, Ana L.; Arenas-García, Jenniffer I.; Höpfl, Herbert; Morales-Rojas, Hugo; Herrera-Ruiz, Dea; Gonzaga-Morales, Ana I.; Rodríguez-Fragoso, Lourdes
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5166
• a: 6.894 ± 0.0011 Å
• b: 7.6323 ± 0.0012 Å
• c: 9.9174 ± 0.0015 Å
• α: 79.286 ± 0.002°
• β: 71.221 ± 0.002°
• γ: 81.683 ± 0.002°
• Cell volume: 483.41 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No