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Information card for entry 2210933
Preview
Coordinates | 2210933.cif |
---|---|
Structure factors | 2210933.hkl |
Original IUCr paper | HTML |
Chemical name | (Naphthalene-1,4-dicarboxylato)bis[4-(1H-1,3,7,8- tetraazacyclopenta[l]phenanthren-2-yl)phenol]zinc(II) naphthalene-1,4-dicarboxylate dihydrate |
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Formula | C62 H42 N8 O12 Zn |
Calculated formula | C62 H42 N8 O12 Zn |
SMILES | c1ccc2c3c4c(ccc[n]4[Zn]4([n]13)([n]1cccc3c1c1c(ccc[n]41)c1c3[nH]c(c3ccc(cc3)O)n1)OC(=O)c1ccc(C(=O)O)c3ccccc13)c1c2[nH]c(c2ccc(cc2)O)n1.C(=O)(c1ccc(C(=O)O)c2ccccc12)[O-].O.O |
Title of publication | (4-Carboxynaphthalene-1-carboxylato)bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]zinc(II) 4-carboxynaphthalene-1-carboxylate dihydrate |
Authors of publication | Qing-Wei Wang; Zhi-Xin Yu; Qing-Long Meng; Xiao-Hong Zhao |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 11 |
Pages of publication | m3012 - m3013 |
a | 17.141 ± 0.003 Å |
b | 16.729 ± 0.003 Å |
c | 19.595 ± 0.004 Å |
α | 90° |
β | 115.6 ± 0.03° |
γ | 90° |
Cell volume | 5067 ± 2 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0958 |
Residual factor for significantly intense reflections | 0.0618 |
Weighted residual factors for significantly intense reflections | 0.1461 |
Weighted residual factors for all reflections included in the refinement | 0.1631 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
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/2210933.html
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