Information card for entry 4316645

Structure parameters

• Formula: C24 H26 Cl10 Fe4 N12 O4
• Calculated formula: C24 H26 Cl10 Fe4 N12 O4
• SMILES: c1cc[n]2c3c4[n](ccc[n]4[Fe]([n]13)([OH2])(Cl)(Cl)Cl)[Fe]12([n]2c3c4[n]1ccc[n]4[Fe]1([n]4c5c6[n]1ccc[n]6[Fe]([n]5ccc4)([OH2])(Cl)(Cl)Cl)([n]3ccc2)(Cl)Cl)(Cl)Cl.O.O
• Title of publication: cis-2,2'-Bipyrimidine-Bridged Polynuclear Complex: A Stairway-like Mixed-Valent {Fe4} Cluster
• Authors of publication: Pablo Alborés; Eva Rentschler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8953 - 8961
• a: 7.4691 ± 0.0003 Å
• b: 11.769 ± 0.0005 Å
• c: 22.9889 ± 0.001 Å
• α: 90°
• β: 96.855 ± 0.001°
• γ: 90°
• Cell volume: 2006.37 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No