Information card for entry 4077136

Structure parameters

• Chemical name: [K(18-C-6)] [eta(5)-Cp*Co(2,3-Et2C2B4H3-5-I)]
• Formula: C28 H52 B4 Co I K O6
• Calculated formula: C28 H52 B4 Co I K O6
• SMILES: [K]12345[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC[O]1CC6.[BH]123[Co]456789%10([C]%112(CC)[C]25(CC)[BH]5%10[B]34(I)[BH]1%1125)[c]1([c]9([c]8([c]7([c]61C)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: 14.2941 ± 0.0011 Å
• b: 11.4066 ± 0.0009 Å
• c: 21.372 ± 0.0016 Å
• α: 90°
• β: 93.074 ± 0.002°
• γ: 90°
• Cell volume: 3479.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No