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Information card for entry 2235520
Preview
| Coordinates | 2235520.cif |
|---|---|
| Structure factors | 2235520.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>Z</i>,3'<i>E</i>)-3,3'-[Cyclohexane-1,2- diylbis(azanylylidene)]bis(indolin-2-one) <i>N</i>,<i>N</i>-dimethylformamide monosolvate dihydrate |
|---|---|
| Formula | C25 H31 N5 O5 |
| Calculated formula | C25 H31 N5 O5 |
| SMILES | O=C1Nc2ccccc2/C1=N\[C@@H]1CCCC[C@H]1/N=C/1C(=O)Nc2c1cccc2.O=CN(C)C.O.O.O=C1Nc2ccccc2/C1=N\[C@H]1CCCC[C@@H]1/N=C/1C(=O)Nc2c1cccc2.O=CN(C)C.O.O |
| Title of publication | (3<i>Z</i>,3'<i>E</i>)-3,3'-[Cyclohexane-1,2-diylbis(azanylylidene)]bis(indolin-2-one) <i>N</i>,<i>N</i>-dimethylformamide monosolvate dihydrate |
| Authors of publication | Pezeshkpour, Shaghayegh; Khaledi, Hamid; Mohd Ali, Hapipah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2107 |
| a | 9.15 ± 0.0009 Å |
| b | 11.3609 ± 0.0012 Å |
| c | 13.6377 ± 0.0014 Å |
| α | 109.259 ± 0.002° |
| β | 108.431 ± 0.001° |
| γ | 95.31 ± 0.002° |
| Cell volume | 1238.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235520.cif 2235520.hkl |
| 181277 | 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 2/23/55. |
2235520.cif 2235520.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. |
2235520.cif 2235520.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235520.cif 2235520.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. | 2235520.cif 2235520.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235520.cif 2235520.hkl |
| 63989 | 2012-08-10 | cif/ Adding structures of 2235520 via cif-deposit CGI script. |
2235520.cif |
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Users of the data should acknowledge the original authors of the
structural data.