Information card for entry 4022960

Structure parameters

• Formula: C17 H21 N5 O3
• Calculated formula: C17 H21 N5 O3
• SMILES: O(c1cc2N(C(N(c2cc1OC)C)=NN=Nc1ccccc1)C)C.O
• 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: 7.15 ± 0.0002 Å
• b: 13.955 ± 0.0003 Å
• c: 17.42 ± 0.0005 Å
• α: 105.406 ± 0.001°
• β: 90.71 ± 0.001°
• γ: 93.463 ± 0.0013°
• Cell volume: 1671.89 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2166
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No