Information card for entry 1505990

Structure parameters

• Formula: C30 H34 Cl N2 Na Ni O13
• Calculated formula: C30 H32 Cl N2 Na Ni O13
• SMILES: [Ni]123[O]4[Na]56([O]1c1c7[O]5CCOCCOc5ccccc5OCCOCC[O]6c5c4c(C=[N]2CC[N]3=Cc1ccc7)ccc5)(OCl(=O)(=O)=O)[OH2]
• 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: 12.1529 ± 0.001 Å
• b: 30.119 ± 0.003 Å
• c: 9.3248 ± 0.0008 Å
• α: 90°
• β: 112.56°
• γ: 90°
• Cell volume: 3152 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No