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Information card for entry 4309746
Preview
Coordinates | 4309746.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H41 B Cl N7 O5 Zn |
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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 |
---|---|---|---|
179135 (current) | 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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Users of the data should acknowledge the original authors of the
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