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Information card for entry 1501744
Preview
| Coordinates | 1501744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H38 N4 |
|---|---|
| Calculated formula | C56 H41 N4 |
| SMILES | N1=C(C(=NC21n1c(nc(c3c4c5c(ccc6c5c(cc4)ccc6)cc3)c1c1ccccc1)C1=C[C@H]3C=C[C@@H]1CC[C@H]1C2=C[C@H](C=C1)CC3)c1ccccc1)c1ccccc1.N1=C(C(=NC21n1c(nc(c3c4c5c(ccc6c5c(cc4)ccc6)cc3)c1c1ccccc1)C1=C[C@@H]3C=C[C@H]1CC[C@@H]1C2=C[C@@H](C=C1)CC3)c1ccccc1)c1ccccc1 |
| Title of publication | Photochromic properties of [2.2]paracyclophane-bridged imidazole dimer with increased photosensitivity by introducing pyrenyl moiety. |
| Authors of publication | Yamashita, Hiroaki; Abe, Jiro |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 46 |
| Pages of publication | 13332 - 13337 |
| a | 12.15 ± 0.003 Å |
| b | 13.307 ± 0.003 Å |
| c | 14.206 ± 0.003 Å |
| α | 64.599 ± 0.002° |
| β | 71.92 ± 0.003° |
| γ | 74.904 ± 0.003° |
| Cell volume | 1950.5 ± 0.8 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1501744.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501744.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501744.cif |
| 35093 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501744 via cif-deposit CGI script. |
1501744.cif |
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