Information card for entry 2211010

Structure parameters

• Chemical name: 1,4-Dihydro-3,6-dipyrazin-2-yl-1,2,4,5-tetrazine‒benzene-1,3-dicarboxylic acid (1/1)
• Formula: C18 H14 N8 O4
• Calculated formula: C18 H14 N8 O4
• SMILES: C(=O)(O)c1cccc(C(=O)O)c1.c1c(nccn1)C1=NNC(c2cnccn2)=NN1
• Title of publication: 1,4-Dihydro-3,6-dipyrazin-2-yl-1,2,4,5-tetrazine‒benzene-1,3-dicarboxylic acid (1/1)
• Authors of publication: Ji-Lin Lu; Da-Shun Zhang; Lin Li; Bei-Ping Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4855 - o4857
• a: 13.546 ± 0.004 Å
• b: 33.654 ± 0.011 Å
• c: 3.7035 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes