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Information card for entry 4118518
Preview
| Coordinates | 4118518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C67 H68 O4 |
|---|---|
| Calculated formula | C67 H68 O4 |
| SMILES | O(c1c2c3c4c5c6c7c8c4c4c(c9cccc(c%10c7c(c7cccc(Cc%11cccc(c3c(OCCCCCC)c1)c5%11)c67)c(OCCCCCC)cc%10OCCCCCC)c89)cccc24)CCCCCC |
| Title of publication | Curved Polycyclic Aromatic Molecules That Are π-Isoelectronic to Hexabenzocoronene |
| Authors of publication | Jiye Luo; Xiaomin Xu; Renxin Mao; Qian Miao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 13796 - 13803 |
| a | 8.9883 ± 0.0008 Å |
| b | 13.3229 ± 0.0012 Å |
| c | 21.141 ± 0.002 Å |
| α | 89.603 ± 0.002° |
| β | 88.668 ± 0.002° |
| γ | 85.344 ± 0.002° |
| Cell volume | 2522.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4118518.cif |
| 178956 | 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 4/11/85. |
4118518.cif |
| 76058 | 2013-03-15 | cif/ Adding structures of 4118518 via cif-deposit CGI script. |
4118518.cif |
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Users of the data should acknowledge the original authors of the
structural data.