Information card for entry 4332470

Structure parameters

• Formula: C76 H70 Fe8 N10 O9 P4 S6
• Calculated formula: C76 H70 Fe8 N10 O9 P4 S6
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)[Fe]12345S67[Fe]89%101(N=O)S1%11[Fe]%12%1368(N=O)S68[Fe]%14%15%11%12([Fe]%11%1291(N=O)S1%14[Fe]9%146%15(N=O)S2([Fe]4%1219(N=O)S3%10%11)[Fe]57%138%14N=O)N=O.CCOCC.c1([P+](c2ccccc2)(c2ccccc2)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Synthesis and Reactivity of a New Octanuclear Iron−Sulfur Nitrosyl Cluster
• Authors of publication: Kalyvas, Harris; Coucouvanis, Dimitri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8462 - 8464
• a: 10.8007 ± 0.0011 Å
• b: 14.6681 ± 0.0015 Å
• c: 14.9851 ± 0.0015 Å
• α: 117.4 ± 0.001°
• β: 97.671 ± 0.002°
• γ: 96.071 ± 0.002°
• Cell volume: 2050.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No