Information card for entry 2208928

Structure parameters

• Chemical name: 1,4-Bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazacyclonone 4.5-hydrate
• Formula: C22 H36 N7 O4.5
• Calculated formula: C22 H36 N7 O4.5
• Title of publication: 1,4-Bis(1<i>H</i>-benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane 4.5-hydrate
• Authors of publication: Li, Qing-Xiang; Shen, Yun-Jun; Du, Ying; Wang, Zhi-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1682 - o1684
• a: 7.4815 ± 0.0005 Å
• b: 21.5452 ± 0.0014 Å
• c: 37.968 ± 0.003 Å
• α: 90°
• β: 91.261 ± 0.001°
• γ: 90°
• Cell volume: 6118.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes