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Information card for entry 4507063
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| Coordinates | 4507063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-dicyclopentadiene1 |
|---|---|
| Chemical name | tetra(2,6-dimethyl-4-methoxyphenyl)pyrene |
| Formula | C62 H62 O4 |
| Calculated formula | C62 H62 O4 |
| 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 | 6.801 ± 0.003 Å |
| b | 12.486 ± 0.006 Å |
| c | 14.756 ± 0.007 Å |
| α | 104.804 ± 0.009° |
| β | 93.331 ± 0.009° |
| γ | 97.28 ± 0.009° |
| Cell volume | 1196.3 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0808 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179606 (current) | 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. |
4507063.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507063.cif |
| 71949 | 2013-01-21 | cif/ Adding structures of 4507059, 4507060, 4507061, 4507062, 4507063, 4507064, 4507065 via cif-deposit CGI script. |
4507063.cif |
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Users of the data should acknowledge the original authors of the
structural data.