Information card for entry 4104863

Structure parameters

• Chemical name: 1,2-Bis(dimethylamino)[3,2-c:2?,3?-e] dithieno-1,2-dihydro-1,2-Diborin
• Formula: C12 H16 B2 N2 S2
• Calculated formula: C12 H16 B2 N2 S2
• SMILES: s1ccc2B(B(c3c(c12)scc3)N(C)C)N(C)C
• Title of publication: A B-B Bond-Containing Polycyclic π-Electron System: Dithieno-1,2-dihydro-1,2-diborin and Its Dianion
• Authors of publication: Atsushi Wakamiya; Kenji Mori; Takafumi Araki; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10850 - 10851
• a: 7.8612 ± 0.0017 Å
• b: 11.015 ± 0.002 Å
• c: 16.196 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1402.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No