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Information card for entry 4335486
Preview
Coordinates | 4335486.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H31 N5 O5 |
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Calculated formula | C27 H31 N5 O5 |
SMILES | O=C(OC)[C@@]12[C@H](N([C@H]([C@@](CN(C1)CC#C)(C2O)C(=O)OC)c1ncccc1)C)c1ncccc1.N#CC |
Title of publication | Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET) |
Authors of publication | Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 8131 - 8143 |
a | 11.578 ± 0.006 Å |
b | 11.877 ± 0.005 Å |
c | 17.871 ± 0.008 Å |
α | 90° |
β | 96.096 ± 0.012° |
γ | 90° |
Cell volume | 2444 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0687 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for significantly intense reflections | 0.1157 |
Weighted residual factors for all reflections included in the refinement | 0.1294 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179457 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54. |
4335486.cif |
101416 | 2014-02-13 | cif/ Adding structures of 4335486 via cif-deposit CGI script. |
4335486.cif |
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Users of the data should acknowledge the original authors of the
structural data.