Information card for entry 7043741

Structure parameters

• Formula: C72 H74 B2 F8 N10 O4 Zn
• Calculated formula: C72 H74 B2 F8 N10 O4 Zn
• SMILES: [B](F)(F)(F)[F-].c12ccccc1n1c[n]2[Zn]2([n]3c4c(n(Cc5cc(c(c(c6c(c(cc(C1)c6OC)C)C)c5OC)C)C)c3)cccc4)[n]1c3ccccc3n(c1)Cc1cc(c(c(c1OC)c1c(c(cc(c1OC)Cn1c3ccccc3[n]2c1)C)C)C)C.N#CC.[B](F)(F)(F)[F-].N#CC
• Title of publication: Chiral two bladed ML2 metallamacrocycles: design, structures and solution behavior
• Authors of publication: Soudry, Hannah; Desmarets, Christophe; Gontard, Geoffrey; Edgington, Tiffany; Cooksy, Andrew L.; Amouri, Hani
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 35.9399 ± 0.0012 Å
• b: 9.2811 ± 0.0003 Å
• c: 21.8244 ± 0.0007 Å
• α: 90°
• β: 112.179 ± 0.003°
• γ: 90°
• Cell volume: 6741.1 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No