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Information card for entry 1519608
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Coordinates | 1519608.cif |
---|
Formula | C44 H46 Cl4 N16 Ni2 O21 |
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Calculated formula | C44 H36 Cl4 N16 Ni2 O21 |
SMILES | c1cccc2c3cccc4C(N)=[N]5[N]6=C(c7cccc8c9cccc[n]9[Ni]9%106([n]78)[N](=C(c6cccc(c7cccc[n]%107)[n]96)N)[N]6=C(c7cccc8c9cccc[n]9[Ni]56([n]12)([n]34)[n]78)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.O |
Title of publication | C44H46Cl4N16Ni2O21 |
Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2004 |
Pages of publication | 989 |
a | 25.809 ± 0.005 Å |
b | 11.899 ± 0.005 Å |
c | 17.357 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5330 ± 3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1288 |
Residual factor for significantly intense reflections | 0.081 |
Weighted residual factors for significantly intense reflections | 0.172 |
Weighted residual factors for all reflections included in the refinement | 0.1905 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
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. |
1519608.cif |
136216 | 2015-05-13 | cif/ Adding structures of 1519608 via cif-deposit CGI script. |
1519608.cif |
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Users of the data should acknowledge the original authors of the
structural data.