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Information card for entry 2231593
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| Coordinates | 2231593.cif |
|---|---|
| Structure factors | 2231593.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>^1^,<i>N</i>^3^-Bis(pyridin-3-ylmethyl)isophthalamide dihydrate |
|---|---|
| Formula | C20 H22 N4 O4 |
| Calculated formula | C20 H22 N4 O4 |
| SMILES | O=C(c1cccc(c1)C(=O)NCc1cccnc1)NCc1cccnc1.O.O |
| Title of publication | <i>N</i>^1^,<i>N</i>^3^-Bis(pyridin-3-ylmethyl)isophthalamide dihydrate |
| Authors of publication | Dong, Ying-ying; Cao, Xi-chuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2339 |
| a | 23.0097 ± 0.0008 Å |
| b | 7.004 ± 0.0002 Å |
| c | 12.4483 ± 0.0004 Å |
| α | 90° |
| β | 107.493 ± 0.002° |
| γ | 90° |
| Cell volume | 1913.39 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181237 (current) | 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 2/23/15. |
2231593.cif 2231593.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. |
2231593.cif 2231593.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231593.cif 2231593.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. | 2231593.cif 2231593.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231593.cif 2231593.hkl |
| 27723 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231593 via cif-deposit CGI script. |
2231593.cif |
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Users of the data should acknowledge the original authors of the
structural data.