Information card for entry 1504426

Structure parameters

• Formula: C21 H14 B I2 N O
• Calculated formula: C21 H14 B I2 N O
• SMILES: Ic1ccc(cc1)[B]1(Oc2c3[n]1cccc3ccc2)c1ccc(I)cc1
• 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: 10.152 ± 0.003 Å
• b: 11.566 ± 0.006 Å
• c: 17.265 ± 0.007 Å
• α: 99.561 ± 0.017°
• β: 90.613 ± 0.017°
• γ: 110.05 ± 0.02°
• Cell volume: 1872.9 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No