Information card for entry 2242547

Structure parameters

• Chemical name: 1-[2-(Adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
• Formula: C17 H23 Br N2 O
• Calculated formula: C17 H23 Br N2 O
• SMILES: [Br-].O=C(C12CC3CC(C1)CC(C2)C3)C[n+]1ccc(N)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
• Authors of publication: Kwong, Huey Chong; Mahmud Pathi, Imdad; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 1030 - 1034
• a: 18.758 ± 0.002 Å
• b: 7.1508 ± 0.0008 Å
• c: 11.9909 ± 0.0014 Å
• α: 90°
• β: 98.2117 ± 0.0017°
• γ: 90°
• Cell volume: 1591.9 ± 0.3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes