Information card for entry 4102363

Structure parameters

• Formula: C36 H42 Cl2 N2 Ni O4
• Calculated formula: C36 H42 Cl2 N2 Ni O4
• SMILES: [Ni]123(Cl)(Cl)[O]4Cc5ccc(OCCCCCCCCCCOc6ccc(C[O]3Cc3[n]2c(c2[n]1c(C4)ccc2)ccc3)cc6)cc5
• Title of publication: An Unusual Nickel-Copper-Mediated Alkyne Homocoupling Reaction for the Active-Template Synthesis of [2]Rotaxanes
• Authors of publication: James D. Crowley; Stephen M. Goldup; Nicholas D. Gowans; David A. Leigh; Vicki E. Ronaldson; Alexandra M. Z. Slawin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6243 - 6248
• a: 7.5884 ± 0.0005 Å
• b: 11.4643 ± 0.0008 Å
• c: 20.3343 ± 0.0013 Å
• α: 86.321 ± 0.003°
• β: 83.111 ± 0.003°
• γ: 72.125 ± 0.003°
• Cell volume: 1670.75 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No