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Information card for entry 4118221
Preview
| Coordinates | 4118221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C68 H68 N2 O16 |
|---|---|
| Calculated formula | C68 H68 N2 O16 |
| SMILES | O=C(OCc1ccccc1)c1c(cc(OC)c(OC)c1)c1c(cc(OC)c(OC)c1)c1c(cc(OC)c(OC)c1)c1c(cc(OC)c(OC)c1)c1c(cc(OC)c(OC)c1)c1c(cc(OC)c(OC)c1)C(=O)OCc1ccccc1.N#CC.N#CC |
| Title of publication | Remarkable Effects of Terminal Groups and Solvents on Helical Folding of o-Phenylene Oligomers |
| Authors of publication | Shinji Ando; Eisuke Ohta; Atsuko Kosaka; Daisuke Hashizume; Hiroyuki Koshino; Takanori Fukushima; Takuzo Aida |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11084 - 11087 |
| a | 12.501 ± 0.0011 Å |
| b | 15.3747 ± 0.0015 Å |
| c | 16.5206 ± 0.0016 Å |
| α | 78.999 ± 0.005° |
| β | 76.081 ± 0.005° |
| γ | 75.721 ± 0.005° |
| Cell volume | 2957.5 ± 0.5 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0924 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1578 |
| Weighted residual factors for all reflections included in the refinement | 0.1779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118221.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4118221.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118221.cif |
| 75744 | 2013-03-13 | cif/ Adding structures of 4118221 via cif-deposit CGI script. |
4118221.cif |
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Users of the data should acknowledge the original authors of the
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