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Information card for entry 2018613
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| Coordinates | 2018613.cif |
|---|---|
| Structure factors | 2018613.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-<i>n</i>-Butylindeno[2,1-<i>c</i>]pyran-3,9-dione |
|---|---|
| Formula | C16 H14 O3 |
| Calculated formula | C16 H14 O3 |
| SMILES | CCCCc1oc(=O)cc2c1C(=O)c1c2cccc1 |
| Title of publication | An irreversible phase transition in 1-<i>n</i>-butylindeno[2,1-<i>c</i>]pyran-3,9-dione |
| Authors of publication | Batsanov, Andrei S.; Howard, Judith A. K.; Wu, Na; Yang, Zhen; Marder, Todd B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o413 - o416 |
| a | 5.433 ± 0.0003 Å |
| b | 7.2863 ± 0.0004 Å |
| c | 17.0874 ± 0.0009 Å |
| α | 97.426 ± 0.002° |
| β | 92.884 ± 0.002° |
| γ | 108.874 ± 0.002° |
| Cell volume | 631.62 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018613.cif 2018613.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018613.cif 2018613.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018613.cif 2018613.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018613.cif 2018613.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018613.cif 2018613.hkl |
| 69731 | 2012-12-21 | cif/ Adding structures of 2018611, 2018612, 2018613 via cif-deposit CGI script. |
2018613.cif |
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Users of the data should acknowledge the original authors of the
structural data.