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Information card for entry 8102005
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Coordinates | 8102005.cif |
---|---|
External links | ChemSpider |
Chemical name | 2'-hydroxyacetophenone nicotinoylhydrazone monohydrate |
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Formula | C14 H15 N3 O3 |
Calculated formula | C14 H15 N3 O3 |
SMILES | N(=C(c1c(O)cccc1)\C)\NC(=O)c1cnccc1.O |
Title of publication | Crystal structure of 2'-hydroxyacetophenone nicotinoyl-hydrazone monohydrate, C~14~H~15~N~3~O~3~ · H~2~O |
Authors of publication | Tai, X.-S.; Kong, F.-Y. |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2006 |
Journal volume | 221 |
Journal issue | 3 |
Pages of publication | 341 - 342 |
a | 8.6795 ± 0.0017 Å |
b | 8.8771 ± 0.0018 Å |
c | 9.2728 ± 0.0019 Å |
α | 81.28 ± 0.03° |
β | 86.26 ± 0.03° |
γ | 70.48 ± 0.03° |
Cell volume | 665.5 ± 0.3 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 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 | 0.0869 |
Residual factor for significantly intense reflections | 0.0642 |
Weighted residual factors for significantly intense reflections | 0.1625 |
Weighted residual factors for all reflections included in the refinement | 0.1769 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102005.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. |
8102005.cif |
108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8102005.cif |
107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102005.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102005.cif |
12744 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102005 via cif-deposit CGI script. |
8102005.cif |
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