Information card for entry 4026629

Structure parameters

• Formula: C13 H13 F4 N O3 S
• Calculated formula: C13 H13 F4 N O3 S
• SMILES: c1(cccc2cccc(c12)F)[NH+](C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: NH±F Hydrogen Bonding in a Fluorinated "Proton Sponge" Derivative: Integration of Solution, Solid-State, Gas-Phase, and Computational Studies
• Authors of publication: Michael T. Scerba; Christopher M. Leavitt; Matthew E. Diener; Andrew F. DeBlase; Timothy L. Guasco; Maxime A. Siegler; Nathaniel Bair; Mark A. Johnson; Thomas Lectka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7975 - 7984
• a: 7.0024 ± 0.00017 Å
• b: 19.7499 ± 0.0003 Å
• c: 10.8637 ± 0.0003 Å
• α: 90°
• β: 107.618 ± 0.002°
• γ: 90°
• Cell volume: 1431.94 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No