Information card for entry 7010841

Structure parameters

• Formula: C26 H21 Ni O P
• Calculated formula: C26 H21 Ni O P
• SMILES: [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC=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: 10.2026 ± 0.0014 Å
• b: 16.4365 ± 0.0018 Å
• c: 26.152 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4385.6 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No