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Information card for entry 2231262
Preview
Coordinates | 2231262.cif |
---|---|
Structure factors | 2231262.hkl |
Original IUCr paper | HTML |
Chemical name | Tetra-μ~2~-acetato-diaquabis(μ~2~-2-{[1,3-dihydroxy-2- (oxidomethyl)propan-2-yl]iminomethyl}phenolato)trimanganese(II,III) acetonitrile disolvate dihydrate |
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Formula | C34 H52 Mn3 N4 O20 |
Calculated formula | C34 H52 Mn3 N4 O20 |
SMILES | c12ccccc1C=[N]1C(CO)(CO)C[O]3[Mn]41(O2)([O]=C(O[Mn]123([O]3CC([N]5=Cc6c(cccc6)O[Mn]35([O]=C(O1)C)(OC(=[O]2)C)[OH2])(CO)CO)[O]=C(O4)C)C)[OH2].CC#N.O.N#CC.O |
Title of publication | Tetra-μ~2~-acetato-diaquabis(μ~2~-2-{[1,3-dihydroxy-2-(oxidomethyl)propan-2-yl]iminomethyl}phenolato)trimanganese(II,III) acetonitrile disolvate dihydrate |
Authors of publication | Guo, Yuhua; Huang, Jianping; Huang, Yong; Wang, Junyue; Yu, Youzhu |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | m1098 |
a | 10.6032 ± 0.0005 Å |
b | 12.2114 ± 0.0006 Å |
c | 19.1608 ± 0.0009 Å |
α | 90° |
β | 118.856 ± 0.003° |
γ | 90° |
Cell volume | 2172.89 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0864 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1057 |
Weighted residual factors for all reflections included in the refinement | 0.1332 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
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/2231262.html
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