Information card for entry 2208144

Structure parameters

• Chemical name: 2,6-Bis(imidazol-1-ylmethyl)-4-methylphenol monohydrate
• Formula: C15 H18 N4 O2
• Calculated formula: C15 H18 N4 O2
• SMILES: c1n(ccn1)Cc1c(c(cc(c1)C)Cn1ccnc1)O.O
• Title of publication: 2,6-Bis(imidazol-1-ylmethyl)-4-methylphenol monohydrate
• Authors of publication: Zhou, Yun-Shu; Shen, Hong; Xu, Gang; Huang, Wei; Gou, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o573 - o575
• a: 8.802 ± 0.001 Å
• b: 9.606 ± 0.002 Å
• c: 10.648 ± 0.002 Å
• α: 105.46 ± 0.01°
• β: 105.34 ± 0.01°
• γ: 112.33 ± 0.01°
• Cell volume: 732 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes