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Information card for entry 4341794
Preview
Coordinates | 4341794.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H76 Ca Mn4 N6 O20 |
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Calculated formula | C84 H44 Ca Mn4 N6 O20 |
SMILES | [Mn]1234[O]5[Ca]6789%10([O]%11[N]4=C(O[Mn]4%11(Oc%11c(C%12O[Mn]%13([O]7[N]4=%12)(Oc4ccccc4C4O[Mn]7(Oc%12c(C(O2)=[N]57)cccc%12)(OC(=[O]6)c2ccc5ccccc5c2)[O]8[N]%13=4)OC(=[O]%10)c2cc4c(cc2)cccc4)cccc%11)OC(=[O]9)c2ccc4ccccc4c2)c2c(O1)cccc2)[O]=C(O3)c1cc2c(cc1)cccc2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC |
Title of publication | Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses and Structural, Spectroscopic, and Physicochemical Characterization |
Authors of publication | Alaimo, Alysha A.; Takahashi, Daisuke; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C. |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Journal volume | 54 |
Journal issue | 5 |
Pages of publication | 2137 |
a | 17.774 ± 0.002 Å |
b | 26.125 ± 0.004 Å |
c | 17.139 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7958.4 ± 1.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1887 |
Residual factor for significantly intense reflections | 0.1554 |
Weighted residual factors for significantly intense reflections | 0.4217 |
Weighted residual factors for all reflections included in the refinement | 0.4436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.827 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4341794.html
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