Information card for entry 1548291

Structure parameters

• Formula: C16 H10 B F2 N3 S2
• Calculated formula: C16 H10 B F2 N3 S2
• SMILES: s1c(c2n3c(nc2c2sccc2)c2[n](cccc2)[B]3(F)F)ccc1
• Title of publication: Tuning the Mechanochromic Luminescence of BOPIM Complexes by Rational Introduction of Aromatic Substituents
• Authors of publication: Guo, Changxiang; Li, Mengwei; Yuan, Wei; Wang, Kai; Zou, Bo; Chen, Yulan
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 48
• Pages of publication: 27009
• a: 9.4685 ± 0.0014 Å
• b: 12.8918 ± 0.0018 Å
• c: 12.7084 ± 0.0019 Å
• α: 90°
• β: 101.357 ± 0.003°
• γ: 90°
• Cell volume: 1520.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 6
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No