Information card for entry 4030174

Structure parameters

• Formula: C46 H50 Cl2 Cu N15 O16
• Calculated formula: C46 H50 Cl2 Cu N15 O16
• SMILES: [Cu]123([n]4c(ccc(c4)C(=O)NCCN=N#N)c4ccc(c[n]34)C(=O)NCCN=N#N)[NH]3CC[NH]1Cc1ccc(cc1)OCC(=O)NCc1cc(ccc1)CNC(=O)COc1ccc(cc1)C[NH]2CC3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: [2]Rotaxane with multiple functional groups.
• Authors of publication: Saha, Subrata; Santra, Saikat; Akhuli, Bidyut; Ghosh, Pradyut
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11170 - 11178
• a: 11.536 ± 0.002 Å
• b: 13.186 ± 0.002 Å
• c: 18.136 ± 0.003 Å
• α: 96.984 ± 0.005°
• β: 100.355 ± 0.005°
• γ: 99.64 ± 0.005°
• Cell volume: 2642.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No