Information card for entry 4338232

Structure parameters

• Formula: C103 H93 Cl9 Fe4 P2 S13
• Calculated formula: C103 H93 Cl9 Fe4 P2 S13
• SMILES: [Fe]12345([Fe]6789%10[Fe]%11%12%131([Fe]26([S]7%11)([S]3%12)([S]48)Sc1cc(Sc2c(Sc3ccc(cc3)C)c(Sc3cc(c(cc3C)C)S%10)c(Sc3ccc(cc3)C)c(Sc3cc(c(cc3C)C)S%13)c2Sc2ccc(cc2)C)c(cc1C)C)[S]59)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Tetranitrosyl [4Fe-4S] Cluster Forms En Route to Roussin's Black Anion: Nitric Oxide Reactivity of [Fe4S4(LS3)L'](2-).
• Authors of publication: Victor, Eric; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5311 - 5320
• a: 13.3377 ± 0.0007 Å
• b: 15.5706 ± 0.0009 Å
• c: 25.8505 ± 0.0014 Å
• α: 83.257 ± 0.001°
• β: 86.137 ± 0.001°
• γ: 78.986 ± 0.001°
• Cell volume: 5227.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No