Information card for entry 7242193

Structure parameters

• Formula: C15 H6 F4 I N O
• Calculated formula: C15 H6 F4 I N O
• SMILES: Ic1c(F)c(F)c(Oc2cccc3c2nccc3)c(F)c1F
• Title of publication: Structural influence on stimuli-responsive halogen-bonded luminescent supramolecular polymers from heteroditopic isomers
• Authors of publication: Jamadar, Akshoy; Karan, Chandan Kumar; Biswas, Subhendu; Das, Anindita
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1695 - 1699
• a: 14.522 ± 0.003 Å
• b: 12.084 ± 0.003 Å
• c: 8.162 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No