Information card for entry 4307339

Structure parameters

• Formula: C52.75 H37.5 Cl1.5 Fe N O S4
• Calculated formula: C52.75 H37.5 Cl1.5 Fe N O S4
• 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: 18.7178 ± 0.0004 Å
• b: 23.4237 ± 0.0006 Å
• c: 21.2816 ± 0.0006 Å
• α: 90°
• β: 95.555 ± 0.006°
• γ: 90°
• Cell volume: 9286.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No