Information card for entry 4322658

Structure parameters

• Chemical name: {eta5-C5H5Cr}2{mu-eta6:eta6-(mu-1,2-C3H6-1,2-C2B4H4)}
• Formula: C15 H20 B4 Cr2
• Calculated formula: C15 H20 B4 Cr2
• SMILES: [Cr]123456789%10([Cr]%11%12%13%14%15%16%17%18%19([C]%20%211[BH]2%11[BH]3%12[BH]4%13[BH]5%14[C]6%15%20CCC%21)[cH]1[cH]%19[cH]%18[cH]%17[cH]%161)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Synthesis and Structure of {η5-C5H5Cr}2{μ-η6:η6-(μ-1,2-C3H6-1,2-C2B4H4)}. An Unusual 24-Electron Triple-Decker Sandwich Complex Containing a Metal-Stabilized, Planar Tetraborabenzene
• Authors of publication: Kazumori Kawamura; Maoyu Shang; Olaf Wiest; Thomas P. Fehlner
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 608 - 609
• a: 11.82 ± 0.003 Å
• b: 9.836 ± 0.002 Å
• c: 14.471 ± 0.004 Å
• α: 90°
• β: 109.46 ± 0.02°
• γ: 90°
• Cell volume: 1586.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.0984
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No