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Information card for entry 4308771
Preview
| Coordinates | 4308771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N3 O |
|---|---|
| Calculated formula | C10 H13 N3 O |
| SMILES | O=C(N/N=C(/c1ccccc1)CC)N |
| Title of publication | Interactions of Rh(III)-Dihydrido-Bis(phosphine) Complexes with Semicarbazones |
| Authors of publication | Maria B. Ezhova; Brian O. Patrick; Kapila N. Sereviratne; Brian R. James; Francis J. Waller; Michael E. Ford |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 1482 - 1491 |
| a | 17.885 ± 0.002 Å |
| b | 15.005 ± 0.003 Å |
| c | 7.4444 ± 0.0008 Å |
| α | 90 ± 0.002° |
| β | 90 ± 0.002° |
| γ | 90 ± 0.002° |
| Cell volume | 1997.8 ± 0.5 Å3 |
| Cell temperature | 198.2 K |
| Ambient diffraction temperature | 198.2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections | 1.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4308771.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4308771.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
4308771.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4308771.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4308771.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308771.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308771.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308771.cif |
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Users of the data should acknowledge the original authors of the
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