Information card for entry 4022961

Structure parameters

• Formula: C17 H18 N6 O4
• Calculated formula: C17 H18 N6 O4
• SMILES: O(c1cc2N(C(N(c2cc1OC)C)=NN=Nc1ccc(N(=O)=O)cc1)C)C
• 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: 8.9005 ± 0.0004 Å
• b: 7.5544 ± 0.0003 Å
• c: 25.4468 ± 0.0012 Å
• α: 90°
• β: 90.197 ± 0.002°
• γ: 90°
• Cell volume: 1710.98 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1916
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No