Information card for entry 7102085

Structure parameters

• Formula: C7 H6 N3 S2 Se2
• Calculated formula: C7 H6 N3 S2 Se2
• SMILES: [Se]1S[N]C2=C1C=C1[Se]SN=C1N2CC
• Title of publication: Spin-canting in heavy atom heterocyclic radicals
• Authors of publication: Leitch, Alicea A.; Brusso, Jaclyn L.; Cvrkalj, Kristina; Reed, Robert W.; Robertson, Craig M.; Dube, Paul A.; Oakley, Richard T.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3368 - 3370
• a: 4.9799 ± 0.0002 Å
• b: 14.9351 ± 0.0007 Å
• c: 13.8244 ± 0.0006 Å
• α: 90°
• β: 99.935 ± 0.001°
• γ: 90°
• Cell volume: 1012.78 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No