Information card for entry 7010843

Structure parameters

• Formula: C32 H21 Co2 Ni O7 P
• Calculated formula: C32 H21 Co2 Ni O7 P
• SMILES: [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([C]56[Co]7([Co]5([C]=67C=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis, characterisation and some reactions of alkynyl derivatives [Ni(η5-C5H5)(PPh3)CCX]
• Authors of publication: John F. Gallagher; Peter Butler; Richard D. A. Hudson; Anthony R. Manning
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 75 - 82
• a: 18.698 ± 0.003 Å
• b: 16.8087 ± 0.0011 Å
• c: 21.09 ± 0.003 Å
• α: 90°
• β: 109.15 ± 0.014°
• γ: 90°
• Cell volume: 6261.6 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.7093 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No