Information card for entry 7131269

Structure parameters

• Chemical name: difluoroboron-1-(1-ethyl-1H-pyrrol-2-yl)-3-oxo-3-(1-(thiophen-2-yl)-1H-pyrrol-2-yl)prop-2-en-1-one
• Formula: C17 H15 B F2 N2 O2 S
• Calculated formula: C17 H15 B F2 N2 O2 S
• SMILES: s1c(n2cccc2C2=[O][B](F)(F)OC(=C2)c2n(CC)ccc2)ccc1
• Title of publication: Rotors tailoring molecular stacking for constructing multi-stimuli-responsive luminescent materials.
• Authors of publication: Liu, Zheng-Fei; Zeng, Lan; Niu, Li-Ya; Yang, Qing-Zheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 17
• Pages of publication: 2453 - 2456
• a: 7.3035 ± 0.0002 Å
• b: 9.1624 ± 0.0003 Å
• c: 12.5664 ± 0.0003 Å
• α: 76.416 ± 0.002°
• β: 89.655 ± 0.002°
• γ: 79.328 ± 0.002°
• Cell volume: 802.63 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0336
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No