Information card for entry 2107630

Structure parameters

• Formula: C11 H19 N
• Calculated formula: C11 H19 N
• 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: 8.2451 ± 0.0008 Å
• b: 6.5202 ± 0.0006 Å
• c: 8.8214 ± 0.0008 Å
• α: 90°
• β: 96.509 ± 0.003°
• γ: 90°
• Cell volume: 471.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes