Information card for entry 1513406

Structure parameters

• Formula: C7 H5 N12 O2.5
• Calculated formula: C7 H5 N12 O2.5
• SMILES: o1nc(Nc2nn3c(nnc3)nn2)c(n1)c1nonc1N.O
• 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: 5.1476 ± 0.001 Å
• b: 24.198 ± 0.005 Å
• c: 9.0518 ± 0.0017 Å
• α: 90°
• β: 90.242 ± 0.004°
• γ: 90°
• Cell volume: 1127.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No