Information card for entry 1558831

Structure parameters

• Chemical name: <i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
• Formula: C11 H16 N2 Se
• Calculated formula: C11 H16 N2 Se
• SMILES: [se]1nnc2[C@@H]3[C@@H](CCCCCCc12)C3.[se]1nnc2[C@H]3[C@H](CCCCCCc12)C3
• Title of publication: <i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
• Authors of publication: Detert, Heiner; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 8
• Pages of publication: x201081
• a: 12.0239 ± 0.0006 Å
• b: 7.1317 ± 0.0003 Å
• c: 12.6836 ± 0.0007 Å
• α: 90°
• β: 101.104 ± 0.004°
• γ: 90°
• Cell volume: 1067.27 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes