Information card for entry 7061801

Structure parameters

• Formula: C21 H21 N5
• Calculated formula: C21 H21 N5
• SMILES: n1(Cc2ccccc2)cc(/N=N/c2c(n(nc2C)C)C)c2ccccc12
• Title of publication: Novel pyrazolyazoindole derivatives as photoswitches: design, synthesis, and photoswitching behavior research combined with theoretical methods
• Authors of publication: Hu, Haoran; Jiang, Bitao; Zhang, Bo; Wang, Rong; Zhang, Chong; Sun, Chengguo; Hu, Bingcheng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 18316 - 18325
• a: 5.4109 ± 0.0004 Å
• b: 12.3109 ± 0.0006 Å
• c: 14.8982 ± 0.0009 Å
• α: 67.826 ± 0.002°
• β: 83.41 ± 0.002°
• γ: 88.031 ± 0.002°
• Cell volume: 912.9 ± 0.1 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No