Information card for entry 4066754

Structure parameters

• Formula: C26 H38 Co2
• Calculated formula: C26 H38 Co2
• SMILES: [C]1234[C]56([Co]789%103([CH2]=1)([c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)C5)=[CH2][Co]135746(C2)[c]2([c]1([c]3([c]5([c]72C)C)C)C)C
• Title of publication: Synthesis, Structure, and Ligand Exchange Reactions of Tetramethyleneethane Complexes of Cobalt
• Authors of publication: Aguirre-Etcheverry, Paulina; Ashley, Andrew E.; Balázs, Gábor; Green, Jennifer C.; Cowley, Andrew R.; Thompson, Amber L.; O’Hare, Dermot
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5847
• a: 9.5675 ± 0.0003 Å
• b: 14.2717 ± 0.0005 Å
• c: 8.9283 ± 0.0003 Å
• α: 90°
• β: 111.827 ± 0.0012°
• γ: 90°
• Cell volume: 1131.71 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 3
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No