Information card for entry 4113415

Structure parameters

• Formula: C23 H31 Fe N2 P S2
• Calculated formula: C23 H31 Fe N2 P S2
• Title of publication: Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)].py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n= 1, 2). Experimental and Theoretical Evidence for "Excited State" Coordination
• Authors of publication: Prasanta Ghosh; Eckhard Bill; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1293 - 1308
• a: 8.31 ± 0.0004 Å
• b: 15.6828 ± 0.0008 Å
• c: 18.0724 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2355.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.1041
• Goodness-of-fit parameter for all reflections: 1.215
• Goodness-of-fit parameter for significantly intense reflections: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No