Information card for entry 1505992

Structure parameters

• Formula: C84.5 H93 Cl3 N3 Ni O24 P2
• Calculated formula: C84.5 H90 Cl3 N3 Ni O24 P2
• SMILES: [Ni]123Oc4c5C=[N]2CC[N]3=Cc2cccc(OCCOCCOc3c(OCCOCCOc4ccc5)cccc3)c2O1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C[NH2+]Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC.O.O
• 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: 18.862 ± 0.003 Å
• b: 22.782 ± 0.003 Å
• c: 19.734 ± 0.003 Å
• α: 90°
• β: 92.067 ± 0.003°
• γ: 90°
• Cell volume: 8474 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1934
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.307
• Weighted residual factors for all reflections included in the refinement: 0.3641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No