Information card for entry 4307340

Structure parameters

• Formula: C42 H38 Co Fe N O S4
• Calculated formula: C42 H38 Co Fe N O S4
• SMILES: [Fe]12(SC(=C(S1)c1ccc(cc1)C)c1ccc(cc1)C)(SC(=C(S2)c1ccc(cc1)C)c1ccc(cc1)C)N=O.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Electronic Structure of Nitric Oxide Adducts of Bis(diaryl-1,2-dithiolene)iron Compounds: Four-Membered Electron-Transfer Series [Fe(NO)(L)2]z (z= 1+, 0, 1-, 2-)
• Authors of publication: Prasanta Ghosh; Keira Stobie; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Michael D. Ward; Jon A. McCleverty; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 522 - 532
• a: 8.7605 ± 0.0003 Å
• b: 14.7549 ± 0.0005 Å
• c: 15.04 ± 0.0006 Å
• α: 90°
• β: 91.709 ± 0.004°
• γ: 90°
• Cell volume: 1943.21 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No