Information card for entry 4122119

Structure parameters

• Formula: C32 H16 Fe N10 S4
• Calculated formula: C32 H16 Fe N10 S4
• SMILES: [Fe]1234([n]5ccccc5c5n1c(c(SC#N)c5SC#N)c1[n]2cccc1)[n]1ccccc1c1n3c(c(SC#N)c1SC#N)c1[n]4cccc1
• Title of publication: Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces [J. Am. Chem. Soc.2006,128, 3179−3189].
• Authors of publication: Ciszek, Jacob W.; Keane, Zachary K.; Cheng, Long; Stewart, Michael P.; Yu, Lam H.; Natelson, Douglas; Tour, James M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 18
• Pages of publication: 6264
• a: 8.917 ± 0.0013 Å
• b: 8.917 ± 0.0013 Å
• c: 40.516 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3221.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1688
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No