Information card for entry 4121310

Structure parameters

• Formula: C19 H17 F N3 O S3 Zn
• Calculated formula: C19 H17 F N3 O S3 Zn
• SMILES: [Zn]123(F)[n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4.O.c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of a Terminal Organozinc Fluoride Compound: Hydrogen Bonding, Halogen Bonding, and Donor-Acceptor Interactions
• Authors of publication: Wesley Sattler; Serge Ruccolo; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18714 - 18717
• a: 14.2716 ± 0.0011 Å
• b: 31.714 ± 0.002 Å
• c: 8.8844 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4021.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No