Information card for entry 2220386

Structure parameters

• Chemical name: 2-[Bis(5-chloro-2-pyridylamino)methyl]pyridine monohydrate
• Formula: C16 H15 Cl2 N5 O
• Calculated formula: C16 H15 Cl2 N5 O
• SMILES: n1ccccc1C(Nc1ncc(Cl)cc1)Nc1ncc(Cl)cc1.O
• Title of publication: 2-[Bis(5-chloro-2-pyridylamino)methyl]pyridine monohydrate
• Authors of publication: M. Boghaei, Davar; Najafpour, Mohammad Mahdi; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2428
• a: 34.414 ± 0.003 Å
• b: 4.4337 ± 0.0003 Å
• c: 26.236 ± 0.002 Å
• α: 90°
• β: 124.778 ± 0.001°
• γ: 90°
• Cell volume: 3288 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes