Information card for entry 7015443

Structure parameters

• 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 ų
• 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