Information card for entry 4126495

Structure parameters

• Formula: C80 H70 As4 Fe2
• Calculated formula: C80 H70 As4 Fe2
• SMILES: [As]12[As]34[As]56[As]7[Fe]89%10%11135([Fe]135%122467[c]2(Cc4ccccc4)[c]1([c]5(Cc1ccccc1)[c]%12(Cc1ccccc1)[c]32Cc1ccccc1)Cc1ccccc1)[c]1(Cc2ccccc2)[c]8(Cc2ccccc2)[c]9(Cc2ccccc2)[c]%11([c]%101Cc1ccccc1)Cc1ccccc1
• Title of publication: Transfer Reagent for Bonding Isomers of Iron Complexes.
• Authors of publication: Schmidt, Monika; Seitz, Andreas E.; Eckhardt, Maria; Balázs, Gábor; Peresypkina, Eugenia V.; Virovets, Alexander V.; Riedlberger, Felix; Bodensteiner, Michael; Zolnhofer, Eva M.; Meyer, Karsten; Scheer, Manfred
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.03997 ± 0.00019 Å
• b: 31.678 ± 0.0005 Å
• c: 19.6456 ± 0.0004 Å
• α: 90°
• β: 94.0053 ± 0.0017°
• γ: 90°
• Cell volume: 6232.9 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No