Information card for entry 7242988

Structure parameters

• Formula: C37 H31 Br2 N O2
• Calculated formula: C37 H31 Br2 N O2
• 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: 9.4088 ± 0.0007 Å
• b: 12.5525 ± 0.0009 Å
• c: 15.2532 ± 0.0011 Å
• α: 71.5265 ± 0.0015°
• β: 77.3805 ± 0.0015°
• γ: 71.2592 ± 0.0015°
• Cell volume: 1604.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No