Information card for entry 7242989

Structure parameters

• Formula: C45 H32 B I2 N O
• Calculated formula: C45 H32 B I2 N O
• Title of publication: The design of dihalogenated TPE monoboronate complexes as mechanofluorochromic crystals
• Authors of publication: García-González, Ma. Carmen; Navarro-Huerta, Armando; Rodríguez-Muñoz, Fanny Chantal; Vera-Alvízar, Estefanía Guadalupe; Vera Ramírez, Marco A.; Rodríguez-Hernández, Joelis; Rodríguez, Mario; Rodríguez-Molina, Braulio
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5908 - 5917
• a: 10.864 ± 0.004 Å
• b: 12.004 ± 0.004 Å
• c: 14.739 ± 0.005 Å
• α: 99.378 ± 0.01°
• β: 91.705 ± 0.01°
• γ: 91.595 ± 0.01°
• Cell volume: 1894.6 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No