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Information card for entry 2234153
Preview
Coordinates | 2234153.cif |
---|---|
Structure factors | 2234153.hkl |
Original IUCr paper | HTML |
Chemical name | i>catena</i>-Poly[[bis(μ~3~-5-hydroxyisophthalato)bis(pyrazino[2,3- <i>f</i>][1,10]phenanthroline)dicadmium] dihydrate] |
---|---|
Formula | C44 H28 Cd2 N8 O12 |
Calculated formula | C44 H28 Cd2 N8 O12 |
SMILES | [Cd]1234([n]5cccc6c7c(c8ccc[n]1c8c56)nccn7)[O]=C(c1cc(cc(c1)O)C1=[O][Cd]56(O1)([n]1cccc7c8c(c9ccc[n]5c9c17)nccn8)[O]=C(c1cc(cc(c1)O)C(=[O]3)O4)O[Cd]1([n]3cccc4c5c(c7ccc[n]1c7c34)nccn5)[O]=C(c1cc(cc(c1)C(=O)[O-])O)O6)O[Cd]1([n]3cccc4c5c(c6ccc[n]1c6c34)nccn5)[O]=C(c1cc(cc(c1)C(=O)[O-])O)O2.O.O.O.O |
Title of publication | <i>catena</i>-Poly[[bis(μ~3~-5-hydroxyisophthalato)bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)dicadmium] dihydrate] |
Authors of publication | Zhao, Peng-Cheng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | m477 - m478 |
a | 8.6754 ± 0.0013 Å |
b | 15.1114 ± 0.0017 Å |
c | 15.629 ± 0.003 Å |
α | 92.903 ± 0.016° |
β | 97.143 ± 0.013° |
γ | 95.515 ± 0.009° |
Cell volume | 2019.5 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0461 |
Residual factor for significantly intense reflections | 0.0306 |
Weighted residual factors for significantly intense reflections | 0.0934 |
Weighted residual factors for all reflections included in the refinement | 0.1135 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234153.html
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