Information card for entry 7219129

Structure parameters

• Formula: C12 H12 B I N2 O3
• Calculated formula: C12 H12 B I N2 O3
• SMILES: Ic1ccc(B(O)O)cc1.n1ccc(cc1)C(=O)N
• 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: 5.1113 ± 0.0007 Å
• b: 11.2936 ± 0.0016 Å
• c: 12.0927 ± 0.0017 Å
• α: 76.589 ± 0.002°
• β: 84.831 ± 0.002°
• γ: 78.494 ± 0.002°
• Cell volume: 664.67 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No