Information card for entry 4121392

Structure parameters

• Formula: C49 H15 F20 N5 O2 Zn
• Calculated formula: C49 H15 F20 N5 O2 Zn
• SMILES: [Zn]12(n3c4=C(c5ccn(c6n2c(C(=c2[n]1c(C(=c3cc4)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc6)c5c1[nH]ccc1C(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[OH]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: 16.774 ± 0.005 Å
• b: 34.488 ± 0.012 Å
• c: 17.962 ± 0.006 Å
• α: 90°
• β: 116.539 ± 0.009°
• γ: 90°
• Cell volume: 9296 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No