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Information card for entry 2105949
Preview
Coordinates | 2105949.cif |
---|---|
Structure factors | 2105949.hkl |
Original IUCr paper | HTML |
Common name | 4 |
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Formula | C66 H96 Cd Cl2 Fe2 N6 O24 |
Calculated formula | C66 H96 Cd Cl2 Fe2 N6 O24 |
SMILES | [Cd]1([n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2ccncc2)(Cl)(Cl)([n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2cc[n](cc2)[Cd](Cl)(Cl)[n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2cc[n]1cc2)[n]1ccc(cc1)C1=C(C)O[Fe]23(OC(=C(C(=[O]2)C)c2ccncc2)C)([O]=C1C)[O]=C(C)C(=C(O3)C)c1ccncc1.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC |
Title of publication | 3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials |
Authors of publication | Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 4 |
Pages of publication | 705 - 713 |
a | 12.1351 ± 0.0013 Å |
b | 13.2343 ± 0.0014 Å |
c | 13.8728 ± 0.0015 Å |
α | 91.809 ± 0.002° |
β | 109.675 ± 0.002° |
γ | 104.825 ± 0.002° |
Cell volume | 2011 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0655 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1208 |
Weighted residual factors for all reflections included in the refinement | 0.1303 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/2105949.html
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