Information card for entry 4033598

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N(=N/c1ccccc1)\c1c2c(n(c1)C)cccc2
• Title of publication: Substituent Effects on 3-Arylazoindole Photoswitches.
• Authors of publication: Simeth, Nadja A.; Bellisario, Alfredo; Crespi, Stefano; Fagnoni, Maurizio; König, Burkhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6565 - 6575
• a: 7.8775 ± 0.0001 Å
• b: 8.9322 ± 0.0001 Å
• c: 17.6085 ± 0.0003 Å
• α: 90°
• β: 99.102 ± 0.001°
• γ: 90°
• Cell volume: 1223.39 ± 0.03 ų
• Cell temperature: 123 ± 0.11 K
• Ambient diffraction temperature: 123 ± 0.11 K
• Number of distinct elements: 3
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No