Information card for entry 4342486

Structure parameters

• Formula: C32 H29 B Cl6 F4 N6 O2
• Calculated formula: C32 H29 B Cl6 F4 N6 O2
• SMILES: [nH+]1c(cc(cc1)CO)c1nn(cc1)Cc1cccc2cccc(Cn3nc(c4nccc(c4)CO)cc3)c12.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: An Interconverting Family of Coordination Cages and a meso-Helicate; Effects of Temperature, Concentration, and Solvent on the Product Distribution of a Self-Assembly Process.
• Authors of publication: Cullen, William; Hunter, Christopher A.; Ward, Michael D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2626 - 2637
• a: 9.5275 ± 0.0003 Å
• b: 11.1173 ± 0.0003 Å
• c: 17.7204 ± 0.0005 Å
• α: 83.021 ± 0.002°
• β: 77.285 ± 0.002°
• γ: 84.835 ± 0.002°
• Cell volume: 1813.47 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No