Information card for entry 4077156

Structure parameters

• Formula: C19 H28 B7 Fe N
• Calculated formula: C19 H28 B7 Fe N
• SMILES: [Fe]1234567([BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%13[BH]%13%17%12[BH]19%11[C]3%13([CH]%16%17[BH]%148[CH]2%10%15)c1ccccc1)(C#[N]C(C)(C)C)[cH]1[cH]7[cH]6[cH]5[cH]41
• 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: 10.5638 ± 0.001 Å
• b: 9.6335 ± 0.0005 Å
• c: 11.0574 ± 0.001 Å
• α: 90°
• β: 113.37 ± 0.003°
• γ: 90°
• Cell volume: 1032.96 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.2143
• Weighted residual factors for significantly intense reflections: 0.209
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No