Information card for entry 7043715

Structure parameters

• Formula: C42 H57 Cl2 N7 Ni O16
• Calculated formula: C42 H55 Cl2 N7 Ni O16
• SMILES: [Ni]123([n]4ccccc4c4cccc[n]14)([NH]1CC[NH]3CC[NH]2Cc2ccc(cc2)OCC(=O)NCc2cc(CNC(=O)COc3ccc(cc3)C1)ccc2)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.O.OC
• Title of publication: Syntheses of metallo-pseudorotaxanes, rotaxane and post-synthetically functionalized rotaxane: a comprehensive spectroscopic study and dynamic properties
• Authors of publication: Ghosh, Pradyut; Santra, Saikat; Bej, Somnath; Nandi, Mandira; Mondal, Partha
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.4733 ± 0.0008 Å
• b: 18.3502 ± 0.001 Å
• c: 19.0508 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4710.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No