Information card for entry 4068500

Structure parameters

• Formula: C65 H69 F5 O4 Zn2
• Calculated formula: C65 H69 F5 O4 Zn2
• SMILES: [Zn]1([O]2[Zn]34([O]1c1c5Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc1cc(c5)C(C)(C)C)c8[O]3Cc1ccccc1)C(C)(C)C)c27)C(C)(C)C)c6[O]4Cc1ccccc1)C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F)C
• 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: 11.6011 ± 0.0002 Å
• b: 11.8492 ± 0.0003 Å
• c: 22.0287 ± 0.0007 Å
• α: 99.6607 ± 0.0009°
• β: 90.5222 ± 0.0009°
• γ: 108.852 ± 0.0019°
• Cell volume: 2818.55 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No