Information card for entry 1554695

Structure parameters

• Formula: C40 H40 B Cl4 Cu F4 N4
• Calculated formula: C40 H40 B Cl4 Cu F4 N4
• SMILES: ClCCl.[B](F)(F)(F)[F-].[Cu]12([n]3c(c4[n]2c(C(C)C)ccc4)ccc(c3)c2ccccc2)[n]2c(C(C)C)cccc2c2[n]1cc(cc2)c1ccccc1.ClCCl
• Title of publication: Tunable enforced cavities inside self-assembled capsules
• Authors of publication: Maehara, Takeshi; Sekiya, Ryo; Harada, Kentaro; Haino, Takeharu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1561
• a: 10.7588 ± 0.0007 Å
• b: 13.1415 ± 0.0008 Å
• c: 15.339 ± 0.001 Å
• α: 106.956 ± 0.001°
• β: 100.938 ± 0.001°
• γ: 91.717 ± 0.001°
• Cell volume: 2028.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No