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Information card for entry 1500033
Preview
Coordinates | 1500033.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H30 N12 Ni O8 |
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Calculated formula | C22 H30 N12 Ni O8 |
SMILES | [Ni]([OH2])([OH2])(n1nc2c(n1)N(C)C(=O)N(C)C2=O)([n]1ccccc1)(n1nc2C(=O)N(C(=O)N(C)c2n1)C)[n]1ccccc1.O.O |
Authors of publication | Carmen R. Maldonado; Miguel Quirós; Juan M. Salas |
Journal of publication | Polyhedron |
Year of publication | 2009 |
Journal volume | 28 |
Pages of publication | 911 - 916 |
a | 8.4471 ± 0.0004 Å |
b | 8.6061 ± 0.0004 Å |
c | 11.4137 ± 0.0006 Å |
α | 83.422 ± 0.001° |
β | 69.44 ± 0.001° |
γ | 61.375 ± 0.001° |
Cell volume | 680.47 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0287 |
Residual factor for significantly intense reflections | 0.0284 |
Weighted residual factors for significantly intense reflections | 0.0772 |
Weighted residual factors for all reflections included in the refinement | 0.0773 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
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. |
1500033.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1500033.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1500033.cif |
1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
1500033.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.