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Information card for entry 7015443
Preview
Coordinates | 7015443.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C81 H98 Br4 Fe8 N10 O21 |
---|---|
Calculated formula | C72 H74 Br4 Fe8 N10 O18 |
SMILES | Br[Fe]1234[O]5c6c(cccc6)C(C)=[N]1[O]1[Fe]67([n]8ccccc8)([O](C)[Fe]81(Br)([n]1ccccc1)Oc1c(cccc1)C(C)=[N]8[O]26)[O]14[Fe]2456[N](=C(c5c(O2)cccc5)C)O[Fe]258([n]9ccccc9)[O](C)[Fe]9%10(Br)([n]%11ccccc%11)Oc%11c(cccc%11)C(C)=[N]%10[O]2[Fe]2%10([O]4C)(Br)[O]56[Fe]41([N](=C(c1c(O4)cccc1)C)O7)([O]2c1c(cccc1)C(C)=[N]%10[O]89)[O]3C |
Title of publication | Hexa- and octanuclear iron(III) salicylaldoxime clusters. |
Authors of publication | Mason, Kevin; Gass, Ian A.; White, Fraser J.; Papaefstathiou, Giannis S.; Brechin, Euan K.; Tasker, Peter A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 12 |
Pages of publication | 2875 - 2881 |
a | 42.1099 ± 0.0011 Å |
b | 42.1099 ± 0.0011 Å |
c | 13.8971 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 21341.4 ± 1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.089 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1083 |
Weighted residual factors for all reflections included in the refinement | 0.1181 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
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/7015443.html
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