Information card for entry 4115430

Structure parameters

• Formula: C74 H73 Cl8 N36 Ni4 O33
• Calculated formula: C76 H70 Cl8 N36 Ni4 O33
• SMILES: C(C)#[N][Ni]123([n]4c(c5cccc[n]35)n[n]3c(c5cccc[n]5[Ni]53([n]3c(c6cccc[n]56)[nH+][n]5c(c6cccc[n]6[Ni]65([n]5c(c7cccc[n]67)n[n]6c(c7cccc[n]7[Ni]76([n]6c(c8cccc[n]78)n[n]1c(c1cccc[n]21)[nH+]6)([N]#CC)[N]#CC)n5)([N]#CC)[N]#CC)n3)([N]#CC)[N]#CC)n4)[N]#CC.C(#N)C.CC#N.C(#N)C.C(#N)C.C1COCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Fine-Tuning the Ring-Size of Metallacyclophanes: A Rational Approach to Molecular Pentagons
• Authors of publication: Cristian Saul Campos-Fernández; Rodolphe Clérac; John M. Koomen; David H. Russell; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 773 - 774
• a: 15.082 ± 0.003 Å
• b: 31.922 ± 0.006 Å
• c: 22.305 ± 0.005 Å
• α: 90°
• β: 104.11 ± 0.03°
• γ: 90°
• Cell volume: 10415 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.197
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No