Information card for entry 1513409

Structure parameters

• Formula: C7 H13 N13 O5
• Calculated formula: C7 H13 N13 O5
• SMILES: o1nc(c2n(Nc3nn4c(nnc4)nn3)cnn2)c(n1)N.O.O.O.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: 7.4468 ± 0.0005 Å
• b: 8.4992 ± 0.0006 Å
• c: 12.6276 ± 0.0009 Å
• α: 92.205 ± 0.001°
• β: 97.416 ± 0.001°
• γ: 108.669 ± 0.001°
• Cell volume: 748.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No