Information card for entry 4112796

Structure parameters

• Formula: C53 H54 B Fe4
• Calculated formula: C53 H54 B Fe4
• SMILES: [Fe]12345678([Fe]9%10%11%12%13%14([CH]%152[Fe]2%16%17%18%191([CH]9%15[Fe]19%15%20%21([CH]3%10[C]421C)[c]1(C)[cH]9[cH]%15[cH]%20[cH]%211)[c]1([cH]%19[cH]%18[cH]%17[cH]%161)C)[c]1([cH]%14[cH]%13[cH]%12[cH]%111)C)[c]1([cH]8[cH]7[cH]6[cH]51)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.1333 ± 0.0003 Å
• b: 13.052 ± 0.0003 Å
• c: 16.0867 ± 0.0006 Å
• α: 97.6408 ± 0.0008°
• β: 95.5324 ± 0.0008°
• γ: 94.054 ± 0.001°
• Cell volume: 2091.38 ± 0.11 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.2978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No