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Information card for entry 7222081
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| Coordinates | 7222081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-{3-[(2-Hydroxy-3-methoxy-benzylidene)-amino]-phenyl}-ethanone |
|---|---|
| Chemical name | 1-{3-[(2-Hydroxy-3-methoxy-benzylidene)-amino]-phenyl}-ethanone |
| Formula | C16 H15 N O3 |
| Calculated formula | C16 H15 N O3 |
| SMILES | Oc1c(cccc1OC)/C=N/c1cc(ccc1)C(=O)C |
| Title of publication | Polymorphism control in the mechanochemical and solution-based synthesis of a thermochromic Schiff base |
| Authors of publication | Zbačnik, Marija; Nogalo, Ivana; Cinčić, Dominik; Kaitner, Branko |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 7870 |
| a | 19.0009 ± 0.0019 Å |
| b | 5.2814 ± 0.0009 Å |
| c | 25.611 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2570.1 ± 0.7 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7222081.cif |
| 171038 | 2015-12-09 | cif/ Updating files of 7222081, 7222082, 7222083, 7222084 Original log message: Adding full bibliography for 7222081--7222084.cif. |
7222081.cif |
| 155858 | 2015-09-11 | cif/ Adding structures of 7222081, 7222082, 7222083, 7222084 via cif-deposit CGI script. |
7222081.cif |
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