Information card for entry 7713040

Structure parameters

• Formula: C43 H38 B2 F8 N13 O3.5
• Calculated formula: C43 H31 B2 F8 N13
• Title of publication: A Pd4L2 Cage Containing Brønsted-Base Active Sites for One-Pot Photooxidation/Knoevenagel Condensation Reaction
• Authors of publication: Zhou, Yan-Fang; Yan, Dan-Ni; Hu, Shao-Jun; Zhou, Lipeng; Cai, Li-Xuan; Sun, Qing-Fu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.9685 ± 0.0006 Å
• b: 12.9815 ± 0.0006 Å
• c: 15.4846 ± 0.0008 Å
• α: 104.732 ± 0.004°
• β: 108.372 ± 0.004°
• γ: 98.682 ± 0.004°
• Cell volume: 2315.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No