Information card for entry 4035508

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: O=C(c1ccccc1)C(=N\Nc1ccc(cc1)C)\C#N
• Title of publication: Iodine-Catalyzed Diazenylation with Arylhydrazine Hydrochlorides in Air.
• Authors of publication: Barak, Dinesh S.; Dighe, Shashikant U.; Avasthi, Ilesha; Batra, Sanjay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3537 - 3546
• a: 15.832 ± 0.004 Å
• b: 17.439 ± 0.005 Å
• c: 19.676 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No