Information card for entry 1513279

Structure parameters

• Formula: C21 H16 B N S
• Calculated formula: C21 H16 B N S
• SMILES: S1c2c3[n](cccc3ccc2)[B]1(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the π-Conjugated Polymer Main-Chain
• Authors of publication: Tokoro, Yuichiro; Nagai, Atsushi; Kokado, Kenta; Chujo, Yoshiki
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2988
• a: 12.08 ± 0.002 Å
• b: 15.806 ± 0.004 Å
• c: 17.537 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3348.5 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2047
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No