Information card for entry 1504428

Structure parameters

• Formula: C45 H34 B2 Cl2 I4 N2 O2
• Calculated formula: C45 H34 B2 Cl2 I4 N2 O2
• SMILES: [n]12ccc(c3cccc(c13)O[B]2(c1ccc(cc1)I)c1ccc(cc1)I)C.C(Cl)Cl
• Title of publication: Synthesis of Methyl-Substituted Main-Chain-Type Organoboron Quinolate Polymers and Their Emission Color Tuning
• Authors of publication: Nagata, Yuuya; Chujo, Yoshiki
• Journal of publication: Macromolecules
• Year of publication: 2008
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2809
• a: 12.0045 ± 0.0015 Å
• b: 21.615 ± 0.002 Å
• c: 17.3932 ± 0.0013 Å
• α: 90°
• β: 102.415 ± 0.005°
• γ: 90°
• Cell volume: 4407.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No