Information card for entry 2311265

Structure parameters

• Formula: C16 H18 N2
• Calculated formula: C16 H18 N2
• SMILES: CN1[C@@H]2Cc3c[nH]c4cccc([C@H]2C=C(C1)C)c34
• Title of publication: Use of intensity quotients and differences in absolute structure refinement.
• Authors of publication: Parsons, Simon; Flack, Howard D.; Wagner, Trixie
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 3
• Pages of publication: 249 - 259
• a: 11.7721 ± 0.0004 Å
• b: 11.7721 ± 0.0004 Å
• c: 8.0824 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 970.02 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No