Information card for entry 4311313

Structure parameters

• Formula: C30 H45 Fe3 Se2
• Calculated formula: C30 H45 Fe3 Se2
• SMILES: [Fe]1234567([Fe]89%10%11%12%13([Fe]%14%15%16%171([Se]28)([Se]39)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Syntheses of the 47 Electron Clusters [(Cp*Fe)3(μ3-X)2] (X = S, Se) and the First Fe/Sn/Se Heterocubane Cluster [(Cp*Fe)3(SnCl3)(μ3-Se)4].DME by the Use of Chalcogenostannate Salts
• Authors of publication: Christian Zimmermann; Christopher E. Anson; Amanda L. Eckermann; Markus Wunder; Gerda Fischer; Ilka Keilhauer; Erik Herrling; Bernd Pilawa; Oliver Hampe; Florian Weigend; Stefanie Dehnen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4595 - 4603
• a: 10.8202 ± 0.0005 Å
• b: 18.0569 ± 0.0009 Å
• c: 16.19 ± 0.0008 Å
• α: 90°
• β: 107.524 ± 0.001°
• γ: 90°
• Cell volume: 3016.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No