Information card for entry 4112797

Structure parameters

• Common name: cluster[7](PF6)2
• Formula: C34 H37.5 F12 Fe4 N1.5 P2
• Calculated formula: C34 H34.5 F12 Fe4 N1.5 P2
• SMILES: [Fe]12345678([Fe]9%10%11%12%13%14%15([Fe]%16%17%18%19%20%21%22([Fe]%23%24%25%26%271([C]29([CH]%10%16%23)[n+]1ccccc1)([CH]3%17[CH]4%11%18)[c]1([cH]%27[cH]%26[cH]%25[c@H]%241)C)[c]1([cH]%22[cH]%21[cH]%20[cH]%191)C)[c]1([cH]%15[cH]%14[cH]%13[cH]%121)C)[c]1(C)[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• Title of publication: Stepwise Bromination of Two Acetylene Molecules on a Butterfly-Type Tetrairon Core and Reactivity of the Resulting Bromoacetylene Fragment toward Nucleophiles
• Authors of publication: Masato Takano; Masaaki Okazaki; Hiromi Tobita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9190 - 9191
• a: 12.1054 ± 0.0006 Å
• b: 14.1386 ± 0.0007 Å
• c: 21.071 ± 0.0011 Å
• α: 90°
• β: 92.868 ± 0.003°
• γ: 90°
• Cell volume: 3601.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No