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Information card for entry 4507065
Preview
| Coordinates | 4507065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-Toluene1 |
|---|---|
| Chemical name | tetra(2,6-dimethyl-4-methoxyphenyl)pyrene |
| Formula | C66 H66 O4 |
| Calculated formula | C66 H66 O4 |
| SMILES | O(c1cc(c(c2cc(c3ccc4c(cc(c5ccc2c3c45)c2c(cc(OC)cc2C)C)c2c(cc(OC)cc2C)C)c2c(cc(OC)cc2C)C)c(c1)C)C)C.c1ccccc1C.c1ccccc1C |
| Title of publication | Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that Exhibits Abundant Solid-State Guest Inclusion |
| Authors of publication | Natarajan, Palani; Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 6134 |
| a | 14.787 ± 0.003 Å |
| b | 15.341 ± 0.003 Å |
| c | 22.729 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5156 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1138 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
4507065.cif |
| 179606 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70. |
4507065.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507065.cif |
| 71949 | 2013-01-21 | cif/ Adding structures of 4507059, 4507060, 4507061, 4507062, 4507063, 4507064, 4507065 via cif-deposit CGI script. |
4507065.cif |
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Users of the data should acknowledge the original authors of the
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