Information card for entry 7251283

Structure parameters

• Common name: Azonitrile
• Chemical name: (E)-4-((4-heptyloxyphenyl)diazenyl)benzonitrile
• Formula: C20 H23 N3 O
• Calculated formula: C20 H23 N3 O
• Title of publication: Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
• Authors of publication: Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 5.818 ± 0.0012 Å
• b: 7.441 ± 0.0015 Å
• c: 40.745 ± 0.008 Å
• α: 90°
• β: 92.78 ± 0.03°
• γ: 90°
• Cell volume: 1761.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No