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Information card for entry 7017257
Preview
Coordinates | 7017257.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H96 Fe4 K2 O28 P2 |
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Calculated formula | C60 H96 Fe4 K2 O28 P2 |
SMILES | [Fe]123([O]([K]4[O]=P5(O[Fe]67([O]=C(C)C=C(O6)C)(OC(=CC(=[O]7)C)C)[O]4P4(O[Fe]67([O]=C(C)C=C(O6)C)(OC(=CC(=[O]7)C)C)[O]5[K]([O]5[Fe]67([O]=C(C=C5C)C)([O]=C(C)C=C(O6)C)[O]=C(C)C=C(O7)C)[O]=4)C(C)(C)C)C(C)(C)C)C(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)[O]=C(C)C=C(O3)C.OC.CO |
Title of publication | Octa- and hexametallic iron(iii)-potassium phosphonate cages. |
Authors of publication | Gopal, Kandasamy; Tuna, Floriana; Winpenny, Richard E. P. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 45 |
Pages of publication | 12044 - 12047 |
a | 12.0397 ± 0.0006 Å |
b | 12.472 ± 0.0007 Å |
c | 14.6244 ± 0.0008 Å |
α | 88.444 ± 0.004° |
β | 79.269 ± 0.004° |
γ | 61.21 ± 0.005° |
Cell volume | 1885.9 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.0305 |
Weighted residual factors for significantly intense reflections | 0.0633 |
Weighted residual factors for all reflections included in the refinement | 0.0658 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
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/7017257.html
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Users of the data should acknowledge the original authors of the
structural data.