Information card for entry 4077154

Structure parameters

• Formula: C17 H19 B7 Cr Fe O3
• Calculated formula: C17 H19 B7 Cr Fe O3
• 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)[c]12[cH]3[Cr]45%101([cH]2[cH]4[cH]5[cH]3%10)(C#[O])(C#[O])C#[O])[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: 14.6585 ± 0.0003 Å
• b: 13.7293 ± 0.0003 Å
• c: 20.0208 ± 0.0003 Å
• α: 90°
• β: 102.64 ± 0.001°
• γ: 90°
• Cell volume: 3931.55 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1442
• Weighted residual factors for significantly intense reflections: 0.1391
• Goodness-of-fit parameter for all reflections: 1.189
• Goodness-of-fit parameter for significantly intense reflections: 1.213
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No