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Information card for entry 1501706
Preview
| Coordinates | 1501706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H44 Cl6 N4 O4 |
|---|---|
| Calculated formula | C52 H44 Cl6 N4 O4 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O(c1ccc(cc1OC)c1nc2n(C3(N=C(C(=N3)c3ccccc3)c3ccccc3)c3cc4ccc3CCc3c2cc(cc3)CC4)c1c1cc(OC)c(OC)cc1)C |
| Title of publication | Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers. |
| Authors of publication | Mutoh, Katsuya; Abe, Jiro |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 18 |
| Pages of publication | 4650 - 4656 |
| a | 12.8243 ± 0.0018 Å |
| b | 13.389 ± 0.0019 Å |
| c | 15.859 ± 0.002 Å |
| α | 79.107 ± 0.002° |
| β | 75.49 ± 0.002° |
| γ | 63.12 ± 0.001° |
| Cell volume | 2342.3 ± 0.6 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501706.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501706.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501706.cif |
| 35055 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501706 via cif-deposit CGI script. |
1501706.cif |
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Users of the data should acknowledge the original authors of the
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