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Information card for entry 4301039
Preview
| Coordinates | 4301039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H44 N3 Na3 O30 Ti |
|---|---|
| Calculated formula | C18 H37 N3 Na3 O30 Ti |
| SMILES | [Ti]123(OC(CC(=O)[O-])(C(=O)O1)CC(=O)O)(OC(CC(=O)[O-])(C(=O)O2)CC(=O)O)OC(CC(=O)[O-])(C(=O)O3)CC(=O)[O-].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+] |
| Title of publication | Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation |
| Authors of publication | Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 8 |
| Pages of publication | 2596 - 2605 |
| a | 12.437 ± 0.005 Å |
| b | 12.44 ± 0.005 Å |
| c | 12.041 ± 0.005 Å |
| α | 83.08 ± 0.02° |
| β | 81.43 ± 0.02° |
| γ | 67.45 ± 0.02° |
| Cell volume | 1697.2 ± 1.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1762 |
| Weighted residual factors for all reflections included in the refinement | 0.193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210208 (current) | 2018-08-29 | cif/4/30/ Updating bibliography in entries 4300328-4300329, 4301038-4301039. Marking entries 4300328-4300329 as duplicates of entries 4301038-4301039. |
4301039.cif |
| 179048 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10. |
4301039.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301039.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301039.cif |
| 1523 | 2010-09-25 | cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated. |
4301039.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4301039.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4301039.cif |
| 14 | 2008-01-13 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4301039.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4301039.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4301039.cif |
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Users of the data should acknowledge the original authors of the
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