Information card for entry 1548614

Structure parameters

• Formula: C33 H37.5 B I2 N O
• Calculated formula: C33 H38 B I2 N O
• SMILES: Ic1cc(I)c2ccc[n]3[B](Oc1c23)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC
• Title of publication: Discrimination of saturated alkanes and relevant volatile compounds <i>via</i> the utilization of a conceptual fluorescent sensor array based on organoboron-containing polymers.
• Authors of publication: Qi, Yanyu; Xu, Wenjun; Kang, Rui; Ding, Nannan; Wang, Yelei; He, Gang; Fang, Yu
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1892 - 1901
• a: 13.751 ± 0.005 Å
• b: 16.557 ± 0.006 Å
• c: 28.155 ± 0.01 Å
• α: 90°
• β: 93.121 ± 0.004°
• γ: 90°
• Cell volume: 6401 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No