Information card for entry 2200866

Structure parameters

• Chemical name: 1,6-bis(1-benzimidazolyl)hexane trihydrate
• Formula: C20 H28 N4 O3
• Calculated formula: C20 H28 N4 O3
• SMILES: C(CCn1cnc2c1cccc2)CCCn1cnc2c1cccc2.O.O.O
• Title of publication: 1,6-Bis(1-benzimidazolyl)hexane trihydrate
• Authors of publication: Cai, Yuepeng; Zhou, Zhongyuan; Qiu, Liqin; Kang, Beisheng; Chan, Albert S. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o167 - o169
• a: 14.4368 ± 0.0019 Å
• b: 16.426 ± 0.002 Å
• c: 8.3834 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes