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Information card for entry 4309746
Preview
| Coordinates | 4309746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H41 B Cl N7 O5 Zn |
|---|---|
| Calculated formula | C40 H41 B Cl N7 O5 Zn |
| SMILES | c1c(cccc1)c1[n]2[Zn]3([n]4n(c(cc4c4ccccc4)C)[BH](n2c(c1)C)n1[n]3c(cc1C)c1ccccc1)Oc2ccccc2C=[NH+]CCC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Structural and Spectroscopic Study of Reactions between Chelating Zinc-Binding Groups and Mimics of the Matrix Metalloproteinase and Disintegrin Metalloprotease Catalytic Sites: The Coordination Chemistry of Metalloprotease Inhibition |
| Authors of publication | Hongshan He; David T. Puerta; Seth M. Cohen; Kenton R. Rodgers |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7431 - 7442 |
| a | 15.2835 ± 0.0015 Å |
| b | 11.7403 ± 0.0012 Å |
| c | 21.487 ± 0.002 Å |
| α | 90° |
| β | 101.066 ± 0.002° |
| γ | 90° |
| Cell volume | 3783.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 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. |
4309746.cif |
| 179135 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97. |
4309746.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309746.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309746.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). |
4309746.cif |
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