Information card for entry 2210081

Structure parameters

• Chemical name: Bis(1,2,3-benzotriazolium) chloranilate
• Formula: C18 H12 Cl2 N6 O4
• Calculated formula: C18 H12 Cl2 N6 O4
• SMILES: c12c(cccc2)[nH+]n[nH]1.C1(=C(C(=O)C(=C(C1=O)[O-])Cl)[O-])Cl.c12ccccc1[nH+]n[nH]2
• Title of publication: Bis(1,2,3-benzotriazolium) chloranilate
• Authors of publication: Meng, Xiang-Gao; Qian, Jin-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4178 - o4180
• a: 4.4423 ± 0.0013 Å
• b: 17.401 ± 0.005 Å
• c: 11.851 ± 0.003 Å
• α: 90°
• β: 96.882 ± 0.005°
• γ: 90°
• Cell volume: 909.5 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes