Information card for entry 7103428

Structure parameters

• Formula: C12 H9 Cl N2 Se
• Calculated formula: C12 H9 Cl N2 Se
• SMILES: [Se]1(Cl)=NC(c2ccccc2)=C2C=CC=CN12
• Title of publication: Formation of N-bridgehead 1,2,5-thiadiazolium and selenadiazolium rings through an intramolecular cyclisation reaction.
• Authors of publication: Bacon, Catherine E; Eisler, Dana J; Melen, Rebecca L; Rawson, Jeremy M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4924 - 4926
• a: 8.2718 ± 0.0001 Å
• b: 8.2718 ± 0.0001 Å
• c: 33.0787 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263.33 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No