Information card for entry 2311264

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: 8.529 ± 0.002 Å
• b: 12.793 ± 0.003 Å
• c: 12.018 ± 0.003 Å
• α: 90°
• β: 94.386 ± 0.011°
• γ: 90°
• Cell volume: 1307.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No