Information card for entry 7717053

Structure parameters

• Formula: C33 H27 B Br2.54 Cl3.46 Cu N4 O2
• Calculated formula: C33 H27 B Br2.541 Cl3.459 Cu N4 O2
• Title of publication: Optical Sensing of L-dihydroxy-phenylalanine in Water by a High-affinity Molecular Receptor Involving a Cooperative Bind of Metal Coordination Bond and Boronate-Diol
• Authors of publication: Salomón-Flores, María Karina; Viviano-Posadas, Alejandro O.; Valdes-García, Josue; López-Guerrero , Víctor; Martínez-Otero, Diego; Barroso-Flores, Joaquín; German-Acacio, Juan Manuel; Bazany-Rodríguez, Iván J.; Dorazco-González, Alejandro
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 10.4148 ± 0.0002 Å
• b: 13.581 ± 0.0003 Å
• c: 25.1875 ± 0.0005 Å
• α: 90°
• β: 99.613 ± 0.001°
• γ: 90°
• Cell volume: 3512.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No