Information card for entry 2211804

Structure parameters

• Chemical name: N-(2-Pyridylmethyl)adamantane-1-ammonium chloride monohydrate
• Formula: C16 H25 Cl N2 O
• Calculated formula: C16 H25 Cl N2 O
• SMILES: c1cccc(C[NH2+]C23CC4CC(C2)CC(C3)C4)n1.O.[Cl-]
• Title of publication: <i>N</i>-(2-Pyridylmethyl)adamantane-1-ammonium chloride monohydrate
• Authors of publication: Yun-Qian Zhang; Xin Xiao; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o256 - o258
• a: 12.6019 ± 0.0006 Å
• b: 7.178 ± 0.0004 Å
• c: 17.6949 ± 0.0009 Å
• α: 90°
• β: 94.783 ± 0.003°
• γ: 90°
• Cell volume: 1595.04 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes