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Information card for entry 1100764
Preview
| Coordinates | 1100764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H92 B4 N24 S8 Zn4 |
|---|---|
| Calculated formula | C60 H92 B4 N24 S8 Zn4 |
| SMILES | [Zn]12([S]=C3N(C=CN3C(C)(C)C)[BH](N3[N]1=CC=C3)N1[N]2=CC=C1)SCC |
| Title of publication | Zinc-Thiolate Complexes of the Bis(pyrazolyl)(thioimidazolyl)hydroborate Tripods for the Modeling of Thiolate Alkylating Enzymes |
| Authors of publication | Mian Ji; Boumahdi Benkmil; Heinrich Vahrenkamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 10 |
| Pages of publication | 3518 - 3523 |
| a | 10.1 ± 0.019 Å |
| b | 13.8 ± 0.03 Å |
| c | 14.71 ± 0.03 Å |
| α | 90° |
| β | 103.45 ± 0.03° |
| γ | 90° |
| Cell volume | 1994 ± 7 Å3 |
| Cell temperature | 245 ± 2 K |
| Ambient diffraction temperature | 245 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1094 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.604 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175230 (current) | 2016-01-28 | cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entries 1100764, 1100765, 1100766, 1100767, 1100768, 1100769. |
1100764.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1100764.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100764.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. |
1100764.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. |
1100764.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1100764.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/' |
1100764.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100764.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. |
1100764.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) |
1100764.cif |
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Users of the data should acknowledge the original authors of the
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