Information card for entry 4029034

Structure parameters

• Formula: C14.5 H15 Cl N O2
• Calculated formula: C14.5 H15 Cl N O2
• 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: 14.501 ± 0.0009 Å
• b: 6.6118 ± 0.0003 Å
• c: 28.1947 ± 0.0013 Å
• α: 90°
• β: 102.553 ± 0.006°
• γ: 90°
• Cell volume: 2638.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No