Information card for entry 1559755

Structure parameters

• Chemical name: 5,12-Diselena-3,4,13,14-tetraazatricyclo[9.3.0.0^2,6^]tetradeca-3,13-diene
• Formula: C8 H8 N4 Se2
• Calculated formula: C8 H8 N4 Se2
• SMILES: [se]1nnc2c1CCCCc1[se]nnc21
• Title of publication: 5,12-Diselena-3,4,13,14-tetraazatricyclo[9.3.0.0^2,6^]tetradeca-3,13-diene
• Authors of publication: Detert, Heiner; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 12
• Pages of publication: x201585
• a: 7.535 ± 0.0018 Å
• b: 7.6723 ± 0.0017 Å
• c: 9.372 ± 0.002 Å
• α: 90.136 ± 0.018°
• β: 90.773 ± 0.019°
• γ: 118.555 ± 0.017°
• Cell volume: 475.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes