Information card for entry 4082041

Structure parameters

• Formula: C50 H34 Fe2 O6 P2 S2
• Calculated formula: C50 H34 Fe2 O6 P2 S2
• SMILES: [P](c1ccccc1)(c1ccccc1)([Fe]12([S]3C4=C([S]1[Fe]23([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])C(=O)c1c(C4=O)cccc1)(C#[O])C#[O])c1ccccc1
• Title of publication: Redox Chemistry of Noninnocent Quinones Annulated to 2Fe2S Cores
• Authors of publication: Hall, Gabriel B.; Chen, Jinzhu; Mebi, Charles A.; Okumura, Noriko; Swenson, Matthew T.; Ossowski, Stephanie E.; Zakai, Uzma I.; Nichol, Gary S.; Lichtenberger, Dennis L.; Evans, Dennis H.; Glass, Richard S.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6605
• a: 18.788 ± 0.004 Å
• b: 14.0857 ± 0.0009 Å
• c: 17.007 ± 0.002 Å
• α: 90°
• β: 106.775 ± 0.015°
• γ: 90°
• Cell volume: 4309.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No