Information card for entry 2107631

Structure parameters

• Formula: C11 H20 Cl N
• Calculated formula: C11 H20 Cl N
• SMILES: [Cl-].[NH2+](C12CC3CC(CC(C1)C3)C2)C
• Title of publication: Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts
• Authors of publication: Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 551 - 561
• a: 6.6114 ± 0.0003 Å
• b: 20.4778 ± 0.001 Å
• c: 24.6057 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes