Information card for entry 4080499

Structure parameters

• Formula: C58 H61 B Fe4 N O
• Calculated formula: C58 H61 B Fe4 N O
• 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)CC#N)([CH]4%18[CH]3%11%17)[c]1([cH]%24[cH]%25[cH]%26[cH]%271)C)[c]1([cH]%19[cH]%20[cH]%21[cH]%221)C)[c]1([cH]%12[cH]%13[cH]%14[cH]%151)C)[c]1([cH]5[cH]6[cH]7[cH]81)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Lewis Acid Chemistry of a Cationic [CCH] Subunit in a Bisdisphenoidal Eight-Atom Tetrairon‒Tetracarbon Cluster
• Authors of publication: Okazaki, Masaaki; Taniwaki, Wataru; Miyagi, Kazuki; Takano, Masato; Kaneko, Satoshi; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1951
• a: 9.8734 ± 0.0003 Å
• b: 20.1827 ± 0.0007 Å
• c: 24.0045 ± 0.0008 Å
• α: 90°
• β: 100.266 ± 0.0009°
• γ: 90°
• Cell volume: 4706.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No