Information card for entry 4332739

Structure parameters

• Formula: C96 H80 Fe8 N16 O20
• Calculated formula: C96 H80 Fe8 N16 O20
• SMILES: c1ccccn1.C1c2ccccc2[O]2[Fe]345(Oc6c(C=[N]3O[Fe]3789[N]%10=Cc%11ccccc%11[O]9[Fe]9%11%12([n]%13ccccc%13)O[N]%13=Cc%14ccccc%14[O]%14[Fe]%15%16([n]%17ccccc%17)([N](=Cc%17ccccc%17O%15)O[Fe]%15%17%182[N]=1O[Fe]12%19([n]%20ccccc%20)[N](=Cc%20ccccc%20O1)O[Fe]1%13%14([O]7%16%17)[O]%182[Fe]2([N](=Cc7ccccc7[O]%192)O5)([O]43%15)([O]8%121)O[N]9=Cc1ccccc1O%11)O%10)cccc6)[n]1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: A Cube in a Tetrahedron: Microwave-Assisted Synthesis of an Octametallic FeIIICluster
• Authors of publication: Gass, Ian A.; Milios, Constantinos J.; Whittaker, A. Gavin; Fabiani, Francesca P. A.; Parsons, Simon; Murrie, Mark; Perlepes, Spyros P.; Brechin, Euan K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5281 - 5283
• a: 28.9096 ± 0.0003 Å
• b: 28.9096 ± 0.0003 Å
• c: 11.1722 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9337.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No