Information card for entry 2213525

Structure parameters

• Chemical name: N,N'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium tetrachloride dihydrate
• Formula: C24 H30 Cl4 N4 O2
• Calculated formula: C24 H30 Cl4 N4 O2
• SMILES: c1c(ccc[nH+]1)C[NH2+]c1ccc(cc1)c1ccc([NH2+]Cc2c[nH+]ccc2)cc1.[Cl-].[Cl-].O.[Cl-].[Cl-].O
• Title of publication: <i>N</i>,<i>N</i>'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium tetrachloride dihydrate
• Authors of publication: Yun-Qian Zhang; Xin Xiao; Sai-Feng Xue; Qian-Jiang Zhu; Zhu Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2625 - o2626
• a: 8.9764 ± 0.0017 Å
• b: 9.1437 ± 0.0018 Å
• c: 9.5321 ± 0.0018 Å
• α: 63.838 ± 0.003°
• β: 78.558 ± 0.003°
• γ: 70.586 ± 0.003°
• Cell volume: 661 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes