Information card for entry 1513405

Structure parameters

• Formula: C5 H3 N11 O2
• Calculated formula: C5 H3 N11 O2
• SMILES: O=N(=O)c1nn(Nc2nn3c(nnc3)nn2)cn1
• Title of publication: A Direct Approach to a 6-Hetarylamino[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine Library.
• Authors of publication: Palysaeva, Nadezhda V.; Kumpan, Katerina P.; Struchkova, Marina I.; Dalinger, Igor L.; Kormanov, Aleksandr V.; Aleksandrova, Nataly S.; Chernyshev, Victor M.; Pyreu, Dmitrii F.; Suponitsky, Kyrill Yu; Sheremetev, Aleksei B.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 406 - 409
• a: 19.461 ± 0.003 Å
• b: 8.7866 ± 0.0012 Å
• c: 11.3296 ± 0.0016 Å
• α: 90°
• β: 106.997 ± 0.002°
• γ: 90°
• Cell volume: 1852.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No