Information card for entry 2311259

Structure parameters

• Formula: C21 H22 N2
• Calculated formula: C21 H22 N2
• SMILES: CN1CC[C@]2(c3cc(ccc3C[C@@H]1[C@H]2C)C#N)c1ccccc1
• 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: 8.54 ± 0.002 Å
• b: 11.086 ± 0.002 Å
• c: 17.344 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No