Information card for entry 4022962

Structure parameters

• Formula: C16 H15 Cl3 N6 O2
• Calculated formula: C16 H15 Cl3 N6 O2
• SMILES: O=N(=O)c1ccc(N=NN=C2N(c3ccccc3N2C)C)cc1.C(Cl)(Cl)Cl
• Title of publication: Donor-Acceptor Triazenes: Synthesis, Characterization, and Study of Their Electronic and Thermal Properties
• Authors of publication: Dimitri M. Khramov; Christopher W. Bielawski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9407 - 9417
• a: 6.7593 ± 0.0003 Å
• b: 11.8068 ± 0.0005 Å
• c: 12.3651 ± 0.0005 Å
• α: 95.814 ± 0.003°
• β: 102.092 ± 0.002°
• γ: 100.095 ± 0.002°
• Cell volume: 940.16 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No