Information card for entry 4333811

Structure parameters

• Formula: C65 H67 B O6
• Calculated formula: C65 H67 B O6
• SMILES: OC(=O)c1ccc(c2c(c(c(c(c2C)C)B(c2c(c(c(c(c2C)C)c2ccc(cc2)C(=O)O)C)C)c2c(c(c(c(c2C)C)c2ccc(cc2)C(=O)O)C)C)C)C)cc1.Cc1ccccc1.c1(ccccc1)C
• Title of publication: Luminescent Triarylboron-Functionalized Zinc Carboxylate Metal-Organic Framework
• Authors of publication: Barry A. Blight; Rémy Guillet-Nicolas; Freddy Kleitz; Rui-Yao Wang; Suning Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1673 - 1675
• a: 19.2797 ± 0.0012 Å
• b: 14.2385 ± 0.0008 Å
• c: 43.804 ± 0.002 Å
• α: 90°
• β: 113.085 ± 0.005°
• γ: 90°
• Cell volume: 11061.9 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.4033
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.3466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No