Information card for entry 4070375

Structure parameters

• Formula: C16 H24 Br Co
• Calculated formula: C16 H24 Br Co
• SMILES: Br[Co]123456(C[CH]1=[CH]2/C=C/C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Synthesis, Structure, and Reactivity of Alkyl-Substituted Half-Sandwich η5-Pentadienyl Complexes of Cobalt
• Authors of publication: Ylijoki, Kai E. O.; Witherell, Ross D.; Kirk, Andrew D.; Böcklein, Sebastian; Lofstrand, Verner A.; McDonald, Robert; Ferguson, Michael J.; Stryker, Jeffrey M.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6807
• a: 8.4463 ± 0.0007 Å
• b: 7.3848 ± 0.0006 Å
• c: 25.504 ± 0.002 Å
• α: 90°
• β: 95.3581 ± 0.0015°
• γ: 90°
• Cell volume: 1583.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No