Information card for entry 4077135

Structure parameters

• Chemical name: eta(5)-Cp*Co(2,3-Et2C2B4H3)-5-O(CH2)4-(eta(4)-C5Me5)Co(2,3-Et2C2B4H4-5-I)
• Formula: C36 H65 B8 Co2 I O
• Calculated formula: C36 H64 B8 Co2 I O
• SMILES: I[B]123[Co]456789([C]%10%11(CC)[C]%124(CC)[BH]18[BH]3%11%12[BH]29%10)[C]1(C([C]7(=[C]6([C]5=1C)C)C)(C)CCCCO[B]123[Co]456789%10([C]%11%12(CC)[C]%134(CC)[BH]19[BH]3%12%13[BH]2%10%11)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C
• Title of publication: Radical Substitution at Boron in Small Cobaltacarboranes. Conversion of η5-C5Me5to η4-C5Me5R Complexes1
• Authors of publication: Russell, J. Monte; Sabat, Michal; Grimes, Russell N.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5613
• a: 9.089 ± 0.0003 Å
• b: 15.8105 ± 0.0006 Å
• c: 16.664 ± 0.0006 Å
• α: 117.853°
• β: 93.755 ± 0.001°
• γ: 100.623°
• Cell volume: 2049.02 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No