Information card for entry 4332471

Structure parameters

• Formula: C78 H74 Fe6 N10 O8 P4 S6
• Calculated formula: C78 H74 Fe6 N10 O8 P4 S6
• SMILES: c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)[Fe]1234[S]5[Fe]672(N=O)[S]2[Fe]87(N=O)([S]16)[S]1[Fe]679(N=O)[S]3[Fe]457(N=O)[S]6[Fe]2819N=O.C(=O)N(C)C.c1(ccccc1)[P+](c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(=O)N(C)C
• 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: 13.051 ± 0.0014 Å
• b: 13.3561 ± 0.0014 Å
• c: 13.3741 ± 0.0014 Å
• α: 118.473 ± 0.002°
• β: 91.213 ± 0.002°
• γ: 95.004 ± 0.002°
• Cell volume: 2036.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No