Information card for entry 7243042

Structure parameters

• Formula: C22 H17 N3
• Calculated formula: C22 H17 N3
• SMILES: n1ccccc1C1(Nc2ccccc2n2c1ccc2)c1ccccc1
• Title of publication: Unprecedented copper(ii) coordination induced nucleophilic cleavage of a quinoxaline heterocycle: structural and computational studies
• Authors of publication: Bandopadhyay, Nilaj; Joshi, Mayank; Armaković, Stevan; Armaković, Sanja J.; Das, Hari Sankar; Roy Choudhury, Angshuman; Biswas, Bhaskar
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 29
• Pages of publication: 5078 - 5086
• a: 14.016 ± 0.0017 Å
• b: 8.1673 ± 0.001 Å
• c: 14.8905 ± 0.0019 Å
• α: 90°
• β: 94.665 ± 0.002°
• γ: 90°
• Cell volume: 1698.9 ± 0.4 ų
• Cell temperature: 296 ± 0.2 K
• Ambient diffraction temperature: 296 ± 0.2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No