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Information card for entry 4104099
Preview
| Coordinates | 4104099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C48 H37 N5 |
|---|---|
| Calculated formula | C48 H37 N5 |
| SMILES | c12c3C4(N=C(c5ccccc5)C(=N4)c4ccccc4)n4c(c5c(ccc(c5)CCc(c3)cc1)CC2)nc(c1ccccc1)c4c1ccccc1.C(#N)C |
| Title of publication | A Fast Photochromic Molecule That Colors Only under UV Light |
| Authors of publication | Yuta Kishimoto; Jiro Abe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4227 - 4229 |
| a | 15.619 ± 0.004 Å |
| b | 13.467 ± 0.003 Å |
| c | 18.643 ± 0.005 Å |
| α | 90° |
| β | 113.326 ± 0.003° |
| γ | 90° |
| Cell volume | 3600.9 ± 1.6 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104099.cif |
| 201982 | 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. |
4104099.cif |
| 178786 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104099.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104099.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104099.cif |
| 28607 | 2011-10-30 | ../uploads/cif-deposit/cod/cif Adding structures of 4104099 via cif-deposit CGI script. |
4104099.cif |
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Users of the data should acknowledge the original authors of the
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