Information card for entry 4031073

Structure parameters

• Common name: Cyanoadamantan form A1
• Formula: C11 H13 N
• Calculated formula: C11 H13 N
• SMILES: C1C2(CC3C[C@]4(C[C@]14C3)C2)C#N
• Title of publication: Inverted Carbon Geometries: Challenges to Experiment and Theory.
• Authors of publication: Bremer, Matthias; Untenecker, Harald; Gunchenko, Pavel A.; Fokin, Andrey A.; Schreiner, Peter R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6520 - 6524
• a: 6.3432 ± 0.0004 Å
• b: 11.6806 ± 0.0009 Å
• c: 11.8916 ± 0.0009 Å
• α: 90 ± 0.006°
• β: 97.09 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 874.34 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No