Information card for entry 4068499

Structure parameters

• Formula: C108 H106 B F15 N2 O5 Zn2
• Calculated formula: C108 H106 B F15 N2 O5 Zn2
• SMILES: [Zn]1([O]2[Zn]345([n]6cccc7ccc8c([n]4ccc8)c67)[O]1c1c4Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc1cc(c4)C(C)(C)C)c8[O]3Cc1ccccc1)C(C)(C)C)c27)C(C)(C)C)c6[O]5Cc1ccccc1)C(C)(C)C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)O.c1ccccc1C.c1ccccc1C.CCCCC
• Title of publication: Stepwise Boron-to-Zinc C6F5Group Transfer in a Zn−Calixarene System
• Authors of publication: Kotzen, Natalie; Goldberg, Israel; Vigalok, Arkadi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 929
• a: 19.7927 ± 0.0004 Å
• b: 23.0224 ± 0.0004 Å
• c: 23.2288 ± 0.0005 Å
• α: 116.426 ± 0.0012°
• β: 90.0934 ± 0.0008°
• γ: 90.4044 ± 0.0017°
• Cell volume: 9478.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No