Information card for entry 4033594

Structure parameters

• Formula: C14 H10 F N3
• Calculated formula: C14 H10 F N3
• SMILES: Fc1c(/N=N/c2c3c([nH]c2)cccc3)cccc1
• 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: 7.4944 ± 0.0003 Å
• b: 11.0027 ± 0.0004 Å
• c: 14.0513 ± 0.0005 Å
• α: 91.9 ± 0.003°
• β: 90.732 ± 0.003°
• γ: 101.377 ± 0.003°
• Cell volume: 1135.04 ± 0.07 ų
• Cell temperature: 122.99 ± 0.1 K
• Ambient diffraction temperature: 122.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No