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Information card for entry 8102271
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| Coordinates | 8102271.cif |
|---|---|
| External links | ChemSpider |
| Formula | C16 H20 N2 O7 |
|---|---|
| Calculated formula | C16 H20 N2 O7 |
| SMILES | N(=C\c1c(O)c(OC)ccc1)/NC(=O)c1cc(O)cc(O)c1.O.OC |
| Title of publication | Crystal structure of 3,5-dihydroxybenzoic acid [1-(2-hydroxy-3-methoxyphenyl)methylidene]hydrazide - methanol - water (1:1:1), (C15H14N2O) · CH3OH · H2O |
| Authors of publication | Shan-Shan Huang; Yun-Peng Diao; Ting-Guo Kang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 2 |
| Pages of publication | 167 |
| a | 8.023 ± 0.0016 Å |
| b | 9.714 ± 0.0019 Å |
| c | 11.583 ± 0.002 Å |
| α | 94.82 ± 0.03° |
| β | 99.36 ± 0.03° |
| γ | 107.13 ± 0.03° |
| Cell volume | 842.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102271.cif |
| 202018 | 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. |
8102271.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. |
8102271.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102271.cif |
| 13010 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102271 via cif-deposit CGI script. |
8102271.cif |
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Users of the data should acknowledge the original authors of the
structural data.