Information card for entry 7234148

Structure parameters

• Formula: C58 H58 B F2 N5
• Calculated formula: C58 H58 B F2 N5
• SMILES: [B]1(F)(F)[n]2c(ccc3c2ccc(c3)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)N=c2ccc3cc(ccc3n12)n1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C
• Title of publication: Aza-boron-diquinomethene complexes bearing N-aryl chromophores: synthesis, crystal structures, tunable photophysics, the protonation effect and their application as pH sensors
• Authors of publication: Xiaolin Zhu; Hai Huang; Rui Liu; Xiaodong Jin; Yuhao Li; Danfeng Wang; Qiang Wang; Hongjun Zhu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 3774 - 3782
• a: 22.4457 ± 0.0017 Å
• b: 11.3035 ± 0.0007 Å
• c: 20.0181 ± 0.0014 Å
• α: 90°
• β: 92.623 ± 0.005°
• γ: 90°
• Cell volume: 5073.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No