Information card for entry 2207631

Structure parameters

• Chemical name: 2,6-Bis(1H-imidazol-1-ylmethyl)pyridine 1.5-hydrate
• Formula: C13 H16 N5 O1.5
• Calculated formula: C13 H16 N5 O1.5
• SMILES: n1ccn(c1)Cc1nc(ccc1)Cn1ccnc1.O.O
• Title of publication: 2,6-Bis(1<i>H</i>-imidazol-1-ylmethyl)pyridine sesquihydrate
• Authors of publication: Xiang-Tai Meng; Qing-Shan Li; Feng-Bo Xu; Hai-Bin Song; Zheng-Zhi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4338 - o4339
• a: 9.26 ± 0.002 Å
• b: 10.846 ± 0.003 Å
• c: 15.531 ± 0.004 Å
• α: 77.794 ± 0.004°
• β: 87.324 ± 0.004°
• γ: 65.873 ± 0.004°
• Cell volume: 1390 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes