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Information card for entry 2231720
Preview
Coordinates | 2231720.cif |
---|---|
Structure factors | 2231720.hkl |
Original IUCr paper | HTML |
Chemical name | <i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]- μ~3~-5-methylisophthalato] |
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Formula | C21 H18 Cd N4 O5 |
Calculated formula | C21 H16 Cd N4 O5 |
SMILES | [Cd]12([n]3cc(c4ccc(cc4)c4c[nH]cn4)[nH]c3)([OH2])OC(=O)c3cc(cc(c3)C)C3=[O][Cd]45(O3)([n]3cc(c6ccc(cc6)c6c[nH]cn6)[nH]c3)([OH2])[O](C(=[O]3)c6cc(cc(c6)C)C(=[O]1)O2)[Cd]123([n]3cc(c6ccc(cc6)c6c[nH]cn6)[nH]c3)([OH2])[O]4C(=[O]5)c3cc(cc(c3)C)C3=[O][Cd](O3)([n]3cc(c4ccc(cc4)c4c[nH]cn4)[nH]c3)([OH2])OC(=O)c3cc(cc(c3)C)C(=[O]1)O2 |
Title of publication | <i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]-μ~3~-5-methylisophthalato] |
Authors of publication | Yang, Sen-Lin; Wang, De-Hai; Chen, Shui-Sheng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 9 |
Pages of publication | m1174 - m1175 |
a | 6.9407 ± 0.0009 Å |
b | 9.8231 ± 0.0013 Å |
c | 15.506 ± 0.002 Å |
α | 74.091 ± 0.002° |
β | 85.963 ± 0.002° |
γ | 70.707 ± 0.002° |
Cell volume | 959.4 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0315 |
Residual factor for significantly intense reflections | 0.0258 |
Weighted residual factors for significantly intense reflections | 0.0805 |
Weighted residual factors for all reflections included in the refinement | 0.1283 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
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/2231720.html
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