Information card for entry 4125842

Structure parameters

• Formula: C9 H9 N5
• Calculated formula: C9 H9 N5
• SMILES: n1(nc(nc1)/N=N/c1ccccc1)C
• Title of publication: Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.
• Authors of publication: Calbo, Joaquín; Weston, Claire E.; White, Andrew J. P.; Rzepa, Henry S.; Contreras-García, Julia; Fuchter, Matthew J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1261 - 1274
• a: 9.2667 ± 0.0006 Å
• b: 10.0686 ± 0.0005 Å
• c: 10.9395 ± 0.0007 Å
• α: 90°
• β: 111.348 ± 0.007°
• γ: 90°
• Cell volume: 950.65 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No