Information card for entry 4121391

Structure parameters

• Formula: C51 H20 F20 N6 O2
• Calculated formula: C51 H20 F20 N6 O2
• SMILES: c12ccc(C(=c3ccc(C(=c4ccc(=C(c5ccn2c5c2c(cc[nH]2)C(=O)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)[nH]4)c2c(c(c(c(c2F)F)F)F)F)n3)c2c(c(c(c(c2F)F)F)F)F)[nH]1.C(=O)N(C)C
• 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: 15.064 ± 0.003 Å
• b: 9.7487 ± 0.0018 Å
• c: 30.825 ± 0.006 Å
• α: 90°
• β: 92.476 ± 0.003°
• γ: 90°
• Cell volume: 4522.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No