Information card for entry 1574119

Structure parameters

• Formula: C16 H17 Cl N4 O
• Calculated formula: C16 H17 Cl N4 O
• SMILES: Clc1ccc(N(=O)=NN2CCN(CC2)c2ccccc2)cc1
• Title of publication: Nitrene-mediated aminative N–N–N coupling: facile access to triazene 1-oxides
• Authors of publication: Zhu, Shiyang; Zhang, Hairuo; Sun, Boyang; Bai, Ziqian; He, Gang; Chen, Gong; Wang, Hao
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6458 - 6467
• a: 7.506 ± 0.0002 Å
• b: 11.5648 ± 0.0002 Å
• c: 34.8112 ± 0.0005 Å
• α: 90°
• β: 90.678 ± 0.002°
• γ: 90°
• Cell volume: 3021.59 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No