Information card for entry 4037725

Structure parameters

• Formula: C51.13 H50.27 N4 O4.57
• Calculated formula: C51.1333 H50.2667 N4 O4.56667
• Title of publication: Self-Assembling [n.n]Paracyclophanes: A Structure-Property Relationship Study.
• Authors of publication: Henderson, Will R.; Zhu, Yu; Fagnani, Danielle E.; Liu, Guancen; Abboud, Khalil A.; Castellano, Ronald K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 14.0592 ± 0.0004 Å
• b: 21.5785 ± 0.0006 Å
• c: 22.5867 ± 0.0007 Å
• α: 107.463 ± 0.0006°
• β: 97.4559 ± 0.0007°
• γ: 91.0639 ± 0.0006°
• Cell volume: 6469.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No