Information card for entry 1505991

Structure parameters

• Formula: C62 H75 Cl2 N5 Na2 Ni2 O28
• Calculated formula: C62 H67 Cl2 N5 Na2 Ni2 O28
• SMILES: [Ni]123[O]4[Na]5678([Na]9([O]%10[Ni]%11%12[O]9c9c%13OCCOCCOc%14ccccc%14OCCOCC[O]6c6c([O]17)c(C=[N]3CC[N]2=Cc1cccc(c41)[O]5CCOCCOc1ccccc1OCCOCCOc1c%10c(C=[N]%11CC[N]%12=Cc9ccc%13)ccc1)ccc6)[O]8)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.N#CC
• Title of publication: Synthesis of a [2]rotaxane incorporating a Ni(II)-salen moiety: evidence of ring-opening-and-closing protocol.
• Authors of publication: Yoon, Il; Narita, Mamiko; Goto, Midori; Shimizu, Toshimi; Asakawa, Masumi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2341 - 2344
• a: 36.115 ± 0.002 Å
• b: 13.8424 ± 0.0008 Å
• c: 30.5377 ± 0.0019 Å
• α: 90°
• β: 115.058 ± 0.002°
• γ: 90°
• Cell volume: 13829.5 ± 1.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No