Information card for entry 7242194

Structure parameters

• Formula: C15 H6 F5 N O
• Calculated formula: C15 H6 F5 N O
• 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: 14.293 ± 0.005 Å
• b: 7.17 ± 0.003 Å
• c: 23.932 ± 0.008 Å
• α: 90°
• β: 92.238 ± 0.011°
• γ: 90°
• Cell volume: 2450.7 ± 1.6 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.1561
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No