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Information card for entry 4115003
Preview
| Coordinates | 4115003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19.5 H32.5 Cl9.5 N4 Zn |
|---|---|
| Calculated formula | C19.5 H32.5 Cl9.5 N4 Zn |
| Title of publication | Structure and Dynamics of Metallomacrocycles: Recognition of Zinc Xylyl-Bicyclam by an HIV Coreceptor |
| Authors of publication | Xiangyang Liang; John A. Parkinson; Michael Weishäupl; Robert O. Gould; Stephen J. Paisey; Hye-seo Park; Tina M. Hunter; Claudia A. Blindauer; Simon Parsons; Peter J. Sadler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 9105 - 9112 |
| a | 10.1721 ± 0.0006 Å |
| b | 24.0538 ± 0.0015 Å |
| c | 12.9207 ± 0.0008 Å |
| α | 90° |
| β | 101.93 ± 0.001° |
| γ | 90° |
| Cell volume | 3093.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4115003.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. |
4115003.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115003.cif |
| 68389 | 2012-10-26 | cif/ Adding structures of 4115003 via cif-deposit CGI script. |
4115003.cif |
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Users of the data should acknowledge the original authors of the
structural data.