Information card for entry 7043718

Structure parameters

• Formula: C42 H55 Cl2 N7 O15 Zn
• Calculated formula: C42 H49 Cl2 N7 O15 Zn
• SMILES: [Zn]123([n]4c(c5ccc(c[n]15)C)ccc(c4)C)[NH]1Cc4ccc(OCC(=O)NCc5cccc(c5)CNC(=O)COc5ccc(C[NH]3CC[NH]2CC1)cc5)cc4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• 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: 15.565 ± 0.003 Å
• b: 19.148 ± 0.003 Å
• c: 31.764 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9467 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2001
• 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: No
• Has Fobs: No