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Information card for entry 2106805
Preview
| Coordinates | 2106805.cif |
|---|---|
| Structure factors | 2106805.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-furylfulgide with isopropylidene-1E |
|---|---|
| Formula | C15 H16 O4 |
| Calculated formula | C15 H16 O4 |
| SMILES | c1(oc(c(/C(=C2/C(=O)OC(=O)C2=C(C)C)C)c1)C)C |
| Title of publication | Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group |
| Authors of publication | Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 535 - 542 |
| a | 12.56 ± 0.007 Å |
| b | 7.667 ± 0.005 Å |
| c | 14.624 ± 0.009 Å |
| α | 90° |
| β | 109.259 ± 0.016° |
| γ | 90° |
| Cell volume | 1329.4 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2106805.cif 2106805.hkl |
| 181882 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/68. |
2106805.cif 2106805.hkl |
| 159532 | 2015-10-02 | cif/ hkl/ Adding structures of 2106805, 2106806, 2106807, 2106808 via cif-deposit CGI script. |
2106805.cif 2106805.hkl |
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Users of the data should acknowledge the original authors of the
structural data.