Information card for entry 4077152

Structure parameters

• Formula: C14 H19 B7 Fe
• Calculated formula: C14 H19 B7 Fe
• SMILES: [Fe]123456789([C]%10%11([CH]%12%132[BH]2%145[CH]51[BH]1%154[BH]43%10[BH]3%11%12[BH]%10%13%14[BH]251[BH]%1543%10)c1ccccc1)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Synthetic, Structural, Chemical, and Electrochemical Studies of the Metallatricarbadecaboranyl Analogues of Ferrocene, Ruthenocene, and Osmocene and the Observation of a Reversibleη6−η4Tricarbadecaboranyl Coordination that Is Analogous to theη5−η3Cyclopentadienyl Ring-Slippage Process
• Authors of publication: Ramachandran, Bhaskar M.; Trupia, Sabrina M.; Geiger, William E.; Carroll, Patrick J.; Sneddon, Larry G.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 23
• Pages of publication: 5078
• a: 8.0188 ± 0.0003 Å
• b: 15.4779 ± 0.0007 Å
• c: 6.7169 ± 0.0002 Å
• α: 97.413 ± 0.002°
• β: 107.522 ± 0.003°
• γ: 76.351 ± 0.003°
• Cell volume: 771.02 ± 0.05 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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 all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.1003
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No