Information card for entry 4029033

Structure parameters

• Formula: C61 H65 N4 O8.5
• Calculated formula: C61 H65 N4 O8.5
• SMILES: O=C1NCc2c3c(c(CNC(=O)c4cc(cc(C(=O)NCC56OOC(CNC(=O)c7cc(cc1c7)C(C)(C)C)(c1ccccc51)c1c6cccc1)c4)C(C)(C)C)c1c2cccc1)cccc3.O1CCCC1.OC.O
• Title of publication: Internal and External Stereoisomers of Squaraine Rotaxane Endoperoxide: Synthesis, Chemical Differences, and Structural Revision.
• Authors of publication: Collins, Carleton G.; Lee, Joshua M.; Oliver, Allen G.; Wiest, Olaf; Smith, Bradley D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1120
• a: 19.0519 ± 0.0004 Å
• b: 16.3804 ± 0.0003 Å
• c: 15.9393 ± 0.0003 Å
• α: 90°
• β: 92.979 ± 0.001°
• γ: 90°
• Cell volume: 4967.58 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No