Information card for entry 4069968

Structure parameters

• Formula: C54 H79 Fe Li O3
• Calculated formula: C54 H79 Fe Li O3
• SMILES: [Fe]1([C](#CC(C)(C)C)[Li]([C]1#CC(C)(C)C)([O]1CCCC1)[O]1CCCC1)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1
• Title of publication: Transition Metal Acetylide Rearrangement and Coupling Induced by Coordinative Unsaturation
• Authors of publication: Ni, Chengbao; Long, Gary J.; Power, Philip P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5012
• a: 12.4091 ± 0.0014 Å
• b: 16.2562 ± 0.0019 Å
• c: 12.4153 ± 0.0014 Å
• α: 90°
• β: 90.277 ± 0.002°
• γ: 90°
• Cell volume: 2504.4 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No