Information card for entry 7115008

Structure parameters

• Chemical name: Trans,trans-bis(bis-(1,2-bisdimethylphosphinoethane)acetylide- manganese)-mu-1,3-butadiyne hexafluorophosphate
• Formula: C32 H66 F6 Mn2 P9
• Calculated formula: C32 H66 F6 Mn2 P9
• SMILES: C(#CC#C[Mn]12(C#C)([P](CC[P]1(C)C)(C)C)[P](CC[P]2(C)C)(C)C)[Mn]12(C#C)([P](CC[P]1(C)C)(C)C)[P](CC[P]2(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A facile and new type of route to the redox-active rigid-rod complex [{Mn(dmpe)2(CCH)}2(μ-C4)][PF6] via Mn‒C2˙ radical coupling
• Authors of publication: Fernández, Francisco J.; Blacque, Olivier; Alfonso, Montserrat; Berke, Heinz
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 14
• Pages of publication: 1266
• a: 16.1403 ± 0.0009 Å
• b: 16.1403 ± 0.0009 Å
• c: 18.1409 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4725.9 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No