Information card for entry 4333040

Structure parameters

• Formula: C27 H42 F6 Fe Mo N5 O P S6
• Calculated formula: C27 H42 F6 Fe Mo N5 O P S6
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Mo]123([S]=C(S1)N(CC)CC)([S]=C(S3)N(CC)CC)(SC(=[S]2)N(CC)CC)N=N[c]12[cH]3[Fe]456789%101([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[c]8(OC)[cH]9[cH]2%10
• Title of publication: Iron‒Molybdenum Charge-Transfer Hybrids Containing Organometallic and Inorganic Fragments Bridged by Aryldiazenido Ligands in a μ-η6:η1 Coordination Mode: Syntheses, Characterization, X-ray Structures, Electrochemistry, and Theoretical Investigation
• Authors of publication: Manzur, Carolina; Millán, Lorena; Fuentealba, Mauricio; Hamon, Jean-René; Toupet, Loïc; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1123 - 1134
• a: 10.0854 ± 0.0003 Å
• b: 16.2396 ± 0.0007 Å
• c: 25.236 ± 0.0009 Å
• α: 92.994 ± 0.003°
• β: 93.952 ± 0.003°
• γ: 107.908 ± 0.003°
• Cell volume: 3911.9 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1732
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4306953
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No