Information card for entry 7010842

Structure parameters

• Formula: C29 H21 N2 Ni P
• Calculated formula: C29 H21 N2 Ni P
• SMILES: [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC=C(C#N)C#N)[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: 10.6684 ± 0.0009 Å
• b: 11.0455 ± 0.001 Å
• c: 11.7757 ± 0.0008 Å
• α: 95.774 ± 0.007°
• β: 113.486 ± 0.007°
• γ: 106.52 ± 0.008°
• Cell volume: 1183.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7093 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No