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Information card for entry 1508505
Preview
| Coordinates | 1508505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 F3 N2 O5 Re S |
|---|---|
| Calculated formula | C13 H12 F3 N2 O5 Re S |
| SMILES | [Re]12([S](Cc3[n]1cccc3)CC[NH2]2)(C#[O])(C#[O])C#[O].FC(F)(F)C(=O)[O-] |
| Title of publication | Novel, cysteine-modified chelation strategy for the incorporation of [M(I)(CO)(3)](+) (M = Re, (99m)Tc) in an α-MSH peptide. |
| Authors of publication | Jiang, Han; Kasten, Benjamin B.; Liu, Hongguang; Qi, Shibo; Liu, Yang; Tian, Mei; Barnes, Charles L.; Zhang, Hong; Cheng, Zhen; Benny, Paul D. |
| Journal of publication | Bioconjugate chemistry |
| Year of publication | 2012 |
| Journal volume | 23 |
| Journal issue | 11 |
| Pages of publication | 2300 - 2312 |
| a | 8.4168 ± 0.0009 Å |
| b | 18.993 ± 0.002 Å |
| c | 11.476 ± 0.0012 Å |
| α | 90° |
| β | 110.188 ± 0.001° |
| γ | 90° |
| Cell volume | 1721.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508505.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508505.cif |
| 71424 | 2013-01-19 | cif/ Correcting misattributed bibliographies in the CIFs deposited yesterday by me. |
1508505.cif |
| 71387 | 2013-01-18 | cif/ Adding structures of 1508505 via cif-deposit CGI script. |
1508505.cif |
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Users of the data should acknowledge the original authors of the
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