Information card for entry 2021995

Structure parameters

• Chemical name: Bis(2,2'-{[(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)]bis(methylene)}bis(1<i>H</i>-benzimidazol-3-ium)) tetrachloride heptahydrate
• Formula: C38 H45.75 Cl6.04 N18 O7.93
• Calculated formula: C38 H45.752 Cl6.038 N18 O7.938
• Title of publication: Synthesis and crystallographic studies of two new 1,3,5-triazines
• Authors of publication: Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 12.8675 ± 0.0004 Å
• b: 14.1487 ± 0.0005 Å
• c: 16.5184 ± 0.0006 Å
• α: 75.57 ± 0.003°
• β: 78.737 ± 0.003°
• γ: 64.33 ± 0.003°
• Cell volume: 2611.81 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0888
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes