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Information card for entry 2232923
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| Coordinates | 2232923.cif |
|---|---|
| Structure factors | 2232923.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile |
|---|---|
| Formula | C11 H5 N3 O4 |
| Calculated formula | C11 H5 N3 O4 |
| SMILES | C1Oc2c(cc(c(c2)N(=O)=O)C=C(C#N)C#N)O1 |
| Title of publication | 2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile |
| Authors of publication | Karthikeyan, S.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3469 |
| a | 7.0953 ± 0.0002 Å |
| b | 8.8847 ± 0.0003 Å |
| c | 9.2212 ± 0.0003 Å |
| α | 84.47 ± 0.002° |
| β | 67.634 ± 0.002° |
| γ | 78.874 ± 0.002° |
| Cell volume | 527.3 ± 0.03 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232923.cif 2232923.hkl |
| 181251 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/29. |
2232923.cif 2232923.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232923.cif 2232923.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232923.cif 2232923.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. | 2232923.cif 2232923.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232923.cif 2232923.hkl |
| 31809 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232923 via cif-deposit CGI script. |
2232923.cif |
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Users of the data should acknowledge the original authors of the
structural data.