Information card for entry 7219128

Structure parameters

• Common name: cocrystal (II) of 4-iodophenylboronic acid with L-proline (1:1)
• Formula: C11 H15 B I N O4
• Calculated formula: C11 H15 B I N O4
• SMILES: Ic1ccc(cc1)B(O)O.O=C([O-])[C@H]1[NH2+]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: 26.56 ± 0.011 Å
• b: 7.8526 ± 0.0034 Å
• c: 6.5921 ± 0.0028 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1374.9 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• RFsqd: 0.06323
• Goodness-of-fit parameter for all reflections: 2.09
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No