Information card for entry 7242991

Structure parameters

• Formula: C33 H22 B F2 I2 N O
• Calculated formula: C33 H22 B F2 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: 6.2357 ± 0.0003 Å
• b: 9.7731 ± 0.0004 Å
• c: 24.6541 ± 0.001 Å
• α: 79.707 ± 0.001°
• β: 88.857 ± 0.002°
• γ: 85.753 ± 0.002°
• Cell volume: 1474.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No