Information card for entry 1516829

Structure parameters

• Formula: C35 H38 Cl3 N O7
• Calculated formula: C35 H38 Cl3 N O7
• SMILES: ClC(Cl)Cl.O1Cc2nc(COCc3ccc(OCCCOc4cc(OCCCOc5ccc(C1)cc5)cc(c4)CO)cc3)ccc2
• Title of publication: Active-template synthesis of “click” [2]rotaxane ligands: self-assembly of mechanically interlocked metallo-supramolecular dimers, macrocycles and oligomers
• Authors of publication: Noor, Asif; Moratti, Stephen C.; Crowley, James D.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4283
• a: 10.4484 ± 0.0002 Å
• b: 12.9132 ± 0.0002 Å
• c: 14.4521 ± 0.0003 Å
• α: 105.509 ± 0.002°
• β: 110.788 ± 0.002°
• γ: 101.371 ± 0.002°
• Cell volume: 1661.72 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.2795
• Goodness-of-fit parameter for all reflections included in the refinement: 2.637
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No