Information card for entry 2238713

Structure parameters

• Chemical name: 3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)furazan
• Formula: C14 H10 N6 O
• Calculated formula: C14 H10 N6 O
• SMILES: Cc1nonc1c1ccnc2n1nc(n2)c1ccccc1
• Title of publication: 3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)furazan
• Authors of publication: Suponitsky, Kyrill Yu.; Chernyshev, Victor M.; Palysaeva, Nadezhda V.; Sheremetev, Aleksei B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1648 - o1649
• a: 11.1397 ± 0.0006 Å
• b: 15.6579 ± 0.0008 Å
• c: 7.3952 ± 0.0004 Å
• α: 90°
• β: 101.332 ± 0.001°
• γ: 90°
• Cell volume: 1264.76 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No