Information card for entry 2012701

Structure parameters

• Chemical name: N,N',N'',N'''-Tetraethylbenzene-1,4-dicarboxamidinium bis(tetrazolate)
• Formula: C18 H30 N12
• Calculated formula: C18 H30 N12
• SMILES: [n-]1ncnn1.[n-]1ncnn1.CC[NH+]=C(c1ccc(C(=[NH+]CC)NCC)cc1)NCC
• Title of publication: <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-Tetraethylterephthalamidinium bis(tetrazolate)
• Authors of publication: Kraft, Arno; Peters, Lars; Fröhlich, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o272 - o274
• a: 9.818 ± 0.002 Å
• b: 9.402 ± 0.002 Å
• c: 12.571 ± 0.004 Å
• α: 90°
• β: 93.8 ± 0.02°
• γ: 90°
• Cell volume: 1157.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes