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Information card for entry 2240965
Preview
Coordinates | 2240965.cif |
---|---|
Structure factors | 2240965.hkl |
Original IUCr paper | HTML |
Chemical name | Tetrakis(acetylacetonato)dichloridodi-μ~3~-methanolato-tetra-μ~2~-methanolato-tetrairon(III) |
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Formula | C26 H46 Cl2 Fe4 O14 |
Calculated formula | C26 H46 Cl2 Fe4 O14 |
SMILES | CC1=[O][Fe]23(OC(=C1)C)([O](C)[Fe]145([O]2(C)[Fe]26([O](C)[Fe]7(OC(=CC(=[O]7)C)C)([O]1C)([O]52C)Cl)([O]3C)[O]=C(C)C=C(O6)C)[O]=C(C)C=C(O4)C)Cl |
Title of publication | Crystal structure of tetrakis(acetylacetonato)dichloridodi-μ~3~-methanolato-tetra-μ~2~-methanolato-tetrairon(III) |
Authors of publication | Richers, Casseday P.; Bertke, Jeffery A.; Gray, Danielle L.; Rauchfuss, Thomas B. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | 976 - 979 |
a | 14.0714 ± 0.0006 Å |
b | 12.1888 ± 0.0004 Å |
c | 21.3543 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3662.6 ± 0.2 Å3 |
Cell temperature | 102 ± 2 K |
Ambient diffraction temperature | 102 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.04 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for significantly intense reflections | 0.0658 |
Weighted residual factors for all reflections included in the refinement | 0.0699 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
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/2240965.html
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Users of the data should acknowledge the original authors of the
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