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Information card for entry 2232576
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| Coordinates | 2232576.cif |
|---|---|
| Structure factors | 2232576.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-(6-Methyl-1,2,3,4-Tetrahydro-9H-carbazol-1-ylidene)propanedinitrile |
|---|---|
| Chemical name | 2-(6-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-ylidene)propanedinitrile |
| Formula | C16 H13 N3 |
| Calculated formula | C16 H13 N3 |
| SMILES | [nH]1c2C(=C(C#N)C#N)CCCc2c2cc(ccc12)C |
| Title of publication | 2-(6-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-ylidene)propanedinitrile |
| Authors of publication | Sekar, M.; Velmurugan, R.; Chandramohan, A.; Ramesh, P.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3270 |
| a | 7.6396 ± 0.0009 Å |
| b | 8.4381 ± 0.0008 Å |
| c | 10.8967 ± 0.0013 Å |
| α | 88.395 ± 0.006° |
| β | 71.392 ± 0.007° |
| γ | 71.217 ± 0.006° |
| Cell volume | 628.08 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2232576.cif 2232576.hkl |
| 181247 | 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 2/23/25. |
2232576.cif 2232576.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. |
2232576.cif 2232576.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232576.cif 2232576.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. | 2232576.cif 2232576.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232576.cif 2232576.hkl |
| 31449 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232576 via cif-deposit CGI script. |
2232576.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.