Information card for entry 2207785

Structure parameters

• Chemical name: trans-1,2-Bis(1-methylbenzimidazol-2-yl)cyclohexane monohydrate
• Formula: C22 H26 N4 O
• Calculated formula: C22 H26 N4 O
• SMILES: n1(c2c(nc1[C@H]1[C@H](c3n(c4c(n3)cccc4)C)CCCC1)cccc2)C.O.n1(c2c(nc1[C@@H]1[C@@H](c3n(c4c(n3)cccc4)C)CCCC1)cccc2)C.O
• Title of publication: <i>trans</i>-1,2-Bis(1-methylbenzimidazol-2-yl)cyclohexane monohydrate
• Authors of publication: Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o140 - o142
• a: 9.6596 ± 0.0007 Å
• b: 14.5552 ± 0.0011 Å
• c: 13.547 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes