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Information card for entry 1544701
Preview
Coordinates | 1544701.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C81.75 H139 F6 N17 O9.75 P |
---|---|
Calculated formula | C81.75 H139 F6 N17 O9.75 P |
SMILES | [P](F)(F)(F)(F)(F)[F-].O=C1N2[C@H]3[C@H](N1CN1[C@H]4[C@H](N(C1=O)CN1[C@H]5[C@H](N(C1=O)CN1[C@H]6[C@H](N(C1=O)CN1[C@H]7[C@H](N(C1=O)CN1[C@H]8[C@H](N(C1=O)CN1[C@H]9[C@H](N(C1=O)CN1[C@H]%10[C@H](N(C1=O)C2)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3.OC.OC.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution |
Authors of publication | Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 2184 |
a | 20.2513 ± 0.0002 Å |
b | 20.7166 ± 0.0003 Å |
c | 21.07611 ± 0.00018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8842.23 ± 0.17 Å3 |
Cell temperature | 123.01 ± 0.1 K |
Ambient diffraction temperature | 123.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0412 |
Residual factor for significantly intense reflections | 0.0377 |
Weighted residual factors for significantly intense reflections | 0.1002 |
Weighted residual factors for all reflections included in the refinement | 0.1036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1544701.html
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