Information card for entry 2209930

Structure parameters

• Chemical name: Diquino[4,3-b;3',4'-e][1,4]thiaselenine
• Formula: C18 H10 N2 S Se
• Calculated formula: C18 H10 N2 S Se
• SMILES: S1c2cnc3c(c2[Se]c2c1cnc1c2cccc1)cccc3
• Title of publication: Diquino[4,3-<i>b</i>;3',4'-<i>e</i>][1,4]thiaselenine
• Authors of publication: Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3203 - o3205
• a: 23.625 ± 0.003 Å
• b: 7.3299 ± 0.0009 Å
• c: 4.1297 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 715.14 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0408
• Diffraction radiation wavelength: 1.089 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes