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Information card for entry 4510073
Preview
| Coordinates | 4510073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-p-Hydroxyphenyl-2,2,4-trimethylchroman trimethyl acetonitrile clathrate |
|---|---|
| Formula | C113 H129 N O12 |
| Calculated formula | C111.666 H129 N0.3332 O12 |
| Title of publication | Molecular Imprisonment: Host Response to Guest Location, Orientation, and Dynamics in Clathrates of Dianin’s Compound |
| Authors of publication | Lee, Jackson J.; Sobolev, Alexandre N.; Turner, Michael J.; Fuller, Rebecca O.; Iversen, Bo B.; Koutsantonis, George A.; Spackman, Mark A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1296 |
| a | 26.9547 ± 0.0006 Å |
| b | 26.9547 Å |
| c | 10.9143 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6867.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179647 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00. |
4510073.cif |
| 106301 | 2014-03-15 | cif/ Adding structures of 4510057, 4510058, 4510059, 4510060, 4510061, 4510062, 4510063, 4510064, 4510065, 4510066, 4510067, 4510068, 4510069, 4510070, 4510071, 4510072, 4510073 via cif-deposit CGI script. |
4510073.cif |
All data in the COD and the database itself are dedicated to the
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CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.