Information card for entry 4343011

Structure parameters

• Formula: C76 H68 B2 F8 Fe2 Mo2 N2 O4 P4
• Calculated formula: C76 H68 B2 F8 Fe2 Mo2 N2 O4 P4
• SMILES: C1([c]23[cH]4[cH]5[cH]6[cH]3[Fe]37892456[cH]2[cH]7[cH]8[cH]9[cH]32)=[O][Mo]234([N]#CC)[P](c5ccccc5)(c5ccccc5)C[P](c5ccccc5)(c5ccccc5)[Mo]4([O]=C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)O2)(O1)[P](c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Rational Synthesis and Characterization of Dimolybdenum(II) Compounds Bearing Ferrocenyl-Containing Ligands toward Modulation of Electronic Coupling.
• Authors of publication: Cai, Xu-Min; Riener, Korbinian; Herdtweck, Eberhardt; Pöthig, Alexander; Kühn, Fritz E
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Pages of publication: 150317135657008
• a: 14.0024 ± 0.0005 Å
• b: 12.726 ± 0.0004 Å
• c: 23.2277 ± 0.0008 Å
• α: 90°
• β: 107.238 ± 0.0016°
• γ: 90°
• Cell volume: 3953.1 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No