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Information card for entry 4026628
Preview
Coordinates | 4026628.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C36 H13 B F21 N |
---|---|
Calculated formula | C36 H13 B F21 N |
SMILES | c1(cccc2cccc(c12)F)[NH+](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)c1c(c(c(c(c1F)F)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 | 13.9956 ± 0.00018 Å |
b | 12.47921 ± 0.00018 Å |
c | 18.4248 ± 0.0002 Å |
α | 90° |
β | 95.152 ± 0.0012° |
γ | 90° |
Cell volume | 3204.96 ± 0.07 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0423 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0715 |
Weighted residual factors for all reflections included in the refinement | 0.0742 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4026628.html
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structural data.