Information card for entry 2211671

Structure parameters

• Chemical name: 1,1'-Methylenebis(4-methyl-1H-triazolium) dipicrate
• Formula: C19 H16 N12 O14
• Calculated formula: C19 H16 N12 O14
• SMILES: Cn1cn[n+](c1)Cn1c[n+](cn1)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: 1,1'-Methylenebis(4-methyl-1<i>H</i>-triazolium) dipicrate
• Authors of publication: Jin, Chuan-Ming; Chen, Cai-Yuan; Wang, Wei-Dong; Zhou, Xin-Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5381 - o5382
• a: 7.0658 ± 0.0005 Å
• b: 8.8036 ± 0.0006 Å
• c: 20.5831 ± 0.0014 Å
• α: 96.587 ± 0.001°
• β: 90.122 ± 0.001°
• γ: 94.255 ± 0.001°
• Cell volume: 1268.33 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes