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Information card for entry 2017452
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Coordinates | 2017452.cif |
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Structure factors | 2017452.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)- 1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)} |
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Formula | C54 H32 Cd2 Cl2 F2 N8 O10 |
Calculated formula | C54 H32 Cd2 Cl2 F2 N8 O10 |
SMILES | c1ccc2c3c4c(c5[nH]c(nc25)c2c(F)cccc2Cl)ccc[n]4[Cd]245([n]13)(OC(=[O]2)c1c(cccc1)C1=[O][Cd]23([n]6cccc7c6c6[n]2cccc6c2[nH]c(nc72)c2c(F)cccc2Cl)(OC(=[O]3)c2c(cccc2)C(=[O]4)O5)(O1)[OH2])[OH2] |
Title of publication | Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)} and its zinc(II) analogue |
Authors of publication | Wang, Xiu-Yan; Wang, Ming; Ma, Xiao-Yuan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 12 |
Pages of publication | m459 - m462 |
a | 8.7749 ± 0.0007 Å |
b | 21.8204 ± 0.0017 Å |
c | 13.574 ± 0.0011 Å |
α | 90° |
β | 105.479 ± 0.001° |
γ | 90° |
Cell volume | 2504.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0559 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0791 |
Weighted residual factors for all reflections included in the refinement | 0.0866 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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/2017452.html
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