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Information card for entry 2018673
Preview
| Coordinates | 2018673.cif |
|---|---|
| Structure factors | 2018673.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | ninhydrin dihydrazone |
|---|---|
| Chemical name | (1<i>Z</i>,3<i>Z</i>)-1,3-dihydrazinylidene-1<i>H</i>-inden-2(3<i>H</i>)-one |
| Formula | C9 H8 N4 O |
| Calculated formula | C9 H8 N4 O |
| SMILES | C\1(=N/N)C(=O)C(=N\N)/c2c1cccc2 |
| Title of publication | 1,3-Ninhydrin dihydrazone featuring an <i>R</i>~4~^4^(12) motif with f̱ øverline{4} symmetry and comprising only N and H atoms |
| Authors of publication | Blake, Alexander J.; Chebude, Yonas; Tadesse, Haregewine; Wondimu, Berhanu |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o362 - o364 |
| a | 13.808 ± 0.006 Å |
| b | 13.808 ± 0.006 Å |
| c | 9.219 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1757.7 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018673.cif 2018673.hkl |
| 180855 | 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. |
2018673.cif 2018673.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. |
2018673.cif 2018673.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018673.cif 2018673.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. | 2018673.cif 2018673.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. |
2018673.cif 2018673.hkl |
| 70274 | 2012-12-21 | cif/ Adding structures of 2018673 via cif-deposit CGI script. |
2018673.cif |
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Users of the data should acknowledge the original authors of the
structural data.