Information card for entry 4121311

Structure parameters

• Formula: C16 H12 F N3 S3 Zn
• Calculated formula: C16 H12 F N3 S3 Zn
• SMILES: C123Sc4[n]([Zn]2(F)([n]2c(S1)cccc2)[n]1c(S3)cccc1)cccc4
• 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: 14.3162 ± 0.0009 Å
• b: 13.2855 ± 0.0008 Å
• c: 9.0351 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.46 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No