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Information card for entry 8103068
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| Coordinates | 8103068.cif |
|---|---|
| External links | PubChem |
| Chemical name | N'-(3-Phenylallylidene)isonicotinohydrazide-water (2:1): C~15~H~13~N~3~O~2~.H~2~O |
|---|---|
| Formula | C15 H14 N3 O1.5 |
| Calculated formula | C15 H14 N3 O1.5 |
| SMILES | c1cc(ccn1)C(=O)N/N=C/C=C/c1ccccc1.O |
| Title of publication | Refinement of the crystal structure of bis[N'-(3-phenylallylidene)isonicotinohydrazide] hydrate, 2C15H13N3O · H2O |
| Authors of publication | Liu-Shui Yan; De-He Huang; Yuan Chen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 135 |
| a | 12.7035 ± 0.0013 Å |
| b | 11.0116 ± 0.0011 Å |
| c | 10.0708 ± 0.001 Å |
| α | 90° |
| β | 105.438 ± 0.001° |
| γ | 90° |
| Cell volume | 1357.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103068.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103068.cif |
| 125696 | 2014-10-22 | cif/8 Fixing a few Z values and formulae |
8103068.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103068.cif |
| 28964 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103068 via cif-deposit CGI script. |
8103068.cif |
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Users of the data should acknowledge the original authors of the
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