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Information card for entry 8102187
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| Coordinates | 8102187.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2-carboxybenzaldehyde furan-2-carbohydrazide methanol hemisolvate |
|---|---|
| Formula | C13.5 H12 N2 O4.5 |
| Calculated formula | C13.5 H12 N2 O4.5 |
| SMILES | N(/N=C/c1c(cccc1)C(=O)O)C(=O)c1occc1.OC |
| Title of publication | Crystal structure of 2-carboxybenzaldehyde furan-2-carbohydrazide methanol hemisolvate, C~13~H~10~N~2~O~4~ · 0~.~5CH~3~OH |
| Authors of publication | Tai, Xi-Shi; Yin, Jie; Kong, Fan-Yuan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 401 - 402 |
| a | 9.1625 ± 0.0013 Å |
| b | 10.8104 ± 0.0019 Å |
| c | 14.19 ± 0.002 Å |
| α | 107.309 ± 0.003° |
| β | 101.878 ± 0.003° |
| γ | 92.192 ± 0.002° |
| Cell volume | 1305.7 ± 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
8102187.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. |
8102187.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102187.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. |
8102187.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102187.cif |
| 12926 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102187 via cif-deposit CGI script. |
8102187.cif |
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