Information card for entry 2243303

Structure parameters

• Chemical name: 3,6-Bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate
• Formula: C10 H12 N8 O2
• Calculated formula: C10 H12 N8 O2
• SMILES: c1nc(C2=NNC(c3ncccn3)=NN2)ncc1.O.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate
• Authors of publication: Khotchasanthong, Kenika; Jittirattanakun, Siripak; Chainok, Kittipong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 473 - 476
• a: 23.473 ± 0.0012 Å
• b: 3.7262 ± 0.0002 Å
• c: 13.9102 ± 0.0007 Å
• α: 90°
• β: 95.687 ± 0.002°
• γ: 90°
• Cell volume: 1210.67 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes