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Information card for entry 1519568
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Coordinates | 1519568.cif |
---|
Formula | C36 H36 Cu4 N12 O20 |
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Calculated formula | C36 H28 Cu4 N12 O20 |
SMILES | [Cu]12(ON(=O)=O)([OH2])[n]3ccccc3c3[n]1c(ccc3)C1=[N]2[N]2=Cc3ccccc3[O]3[Cu]2(O1)([O]1[Cu]23(OC3=[N]([Cu]4(ON(=O)=O)([OH2])[n]5ccccc5c5[n]4c3ccc5)[N]2=Cc2ccccc12)[OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-] |
Title of publication | C36H36Cu4N12O20 |
Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2003 |
Pages of publication | 976 |
a | 6.9577 ± 0.0003 Å |
b | 17.101 ± 0.0007 Å |
c | 17.8604 ± 0.0008 Å |
α | 90° |
β | 97.345 ± 0.002° |
γ | 90° |
Cell volume | 2107.66 ± 0.16 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1022 |
Residual factor for significantly intense reflections | 0.0631 |
Weighted residual factors for significantly intense reflections | 0.126 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519568.cif |
136174 | 2015-05-13 | cif/ Adding structures of 1519568 via cif-deposit CGI script. |
1519568.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.