Information card for entry 4121393

Structure parameters

• Formula: C100 H35 Cl2 F40 N10 O2
• Calculated formula: C100 H35 Cl2 F40 N10 O2
• Title of publication: Macrocycle Contraction and Expansion of a Dihydrosapphyrin Isomer
• Authors of publication: Yongshu Xie; Pingchun Wei; Xin Li; Tao Hong; Kai Zhang; Hiroyuki Furuta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19119 - 19122
• a: 8.743 ± 0.0005 Å
• b: 15.4709 ± 0.0009 Å
• c: 17.2257 ± 0.001 Å
• α: 94.615 ± 0.002°
• β: 101.716 ± 0.002°
• γ: 96.813 ± 0.002°
• Cell volume: 2252.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No