Information card for entry 1513408

Structure parameters

• Formula: C7 H4 F3 N13 O2
• Calculated formula: C7 H4 F3 N13 O2
• SMILES: FC(F)(F)c1nnc2n1nc(nn2)Nc1nonc1c1[nH]nnn1.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: 7.1664 ± 0.0004 Å
• b: 8.7753 ± 0.0005 Å
• c: 20.0906 ± 0.0012 Å
• α: 90°
• β: 96.993 ± 0.001°
• γ: 90°
• Cell volume: 1254.05 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No