Information card for entry 2015218

Structure parameters

• Chemical name: 4-[Bis(1,5-dimethyl-1H-pyrazol-3-ylmethyl)amino]phenol monohydrate
• Formula: C18 H25 N5 O2
• Calculated formula: C18 H25 N5 O2
• SMILES: Oc1ccc(cc1)N(Cc1nn(c(c1)C)C)Cc1nn(c(c1)C)C.O
• Title of publication: 4-[Bis(1,5-dimethyl-1<i>H</i>-pyrazol-3-ylmethyl)amino]phenol monohydrate
• Authors of publication: El Kodadi, Mohamed; Ramdani, Abdelkrim; Fouad, Malek; Eddike, Driss; Tillard, Monique; Belin, Claude
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o735 - o737
• a: 13.922 ± 0.001 Å
• b: 9.4366 ± 0.0006 Å
• c: 16.799 ± 0.001 Å
• α: 90°
• β: 126.08 ± 0.01°
• γ: 90°
• Cell volume: 1783.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes