Information card for entry 4026484

Structure parameters

• Common name: Acenaphtho[1,2-b]thieno[3,4-e]pyrazine
• Chemical name: Acenaphtho[1,2-b]thieno[3,4-e]pyrazine
• Formula: C16 H8 N2 S
• Calculated formula: C16 H8 N2 S
• SMILES: s1cc2nc3c4cccc5cccc(c3nc2c1)c45
• Title of publication: Structural Effects on the Electronic Properties of Extended Fused-Ring Thieno[3,4-b]pyrazine Analogues
• Authors of publication: Jon P. Nietfeld; Ryan L. Schwiderski; Thomas P. Gonnella; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6383 - 6388
• a: 3.8298 ± 0.0002 Å
• b: 12.6432 ± 0.0007 Å
• c: 23.095 ± 0.0014 Å
• α: 90°
• β: 92.939 ± 0.003°
• γ: 90°
• Cell volume: 1116.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No