Information card for entry 7127482

Structure parameters

• Formula: C17 H18 F6 N3 P
• Calculated formula: C17 H18 F6 N3 P
• SMILES: C(=C\c1ccc(cc1)N(C)C)(c1cc[n+](cc1)C)\C#N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Optimising molecular rotors to AIE fluorophores for mitochondria uptake and retention.
• Authors of publication: OwYong, Tze Cin; Ding, Siyang; Wu, Na; Fellowes, Thomas; Chen, Sijie; White, Jonathan M.; Wong, Wallace W. H.; Hong, Yuning
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 94
• Pages of publication: 14853 - 14856
• a: 6.352 ± 0.0001 Å
• b: 8.2274 ± 0.0001 Å
• c: 33.0348 ± 0.0006 Å
• α: 90°
• β: 91.298 ± 0.001°
• γ: 90°
• Cell volume: 1725.97 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.2 ± 0.6 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: 0.0736
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No