Information card for entry 2213875

Structure parameters

• Chemical name: 2,2',2'',2'''-[N,N,N',N'-(3,6-Dioxaoctane-1,8- diyldinitrilo)tetramethylene]tetrakis(benzimidazolium) tetranitrate
• Formula: C38 H44 N14 O14
• Calculated formula: C38 H44 N14 O14
• SMILES: C(CN(Cc1[nH]c2c(cccc2)[nH+]1)Cc1[nH]c2c([nH+]1)cccc2)OCCOCCN(Cc1[nH]c2ccccc2[nH+]1)Cc1[nH]c2c([nH+]1)cccc2.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 2,2',2'',2'''-[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetramethylene]tetrakis(benzimidazolium) tetranitrate
• Authors of publication: Zhou, Chun-Shan; Hu, Si; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2800 - o2800
• a: 8.4296 ± 0.0006 Å
• b: 17.6744 ± 0.0012 Å
• c: 14.279 ± 0.001 Å
• α: 90°
• β: 92.421 ± 0.001°
• γ: 90°
• Cell volume: 2125.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.127
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes