Information card for entry 4021892

Structure parameters

• Formula: C34 H24 N2 O2 S2
• Calculated formula: C34 H24 N2 O2 S2
• SMILES: COc1ccc(c2cccnc12)c1sc(cc1)c1ccc(c2sc(c3ccc(c4ncccc34)OC)cc2)cc1
• Title of publication: Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence
• Authors of publication: Yi Cui; Suning Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6485 - 6496
• a: 7.726 ± 0.0019 Å
• b: 7.977 ± 0.002 Å
• c: 42.958 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2647.4 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1978
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No