Information card for entry 7040227

Structure parameters

• Formula: C157 H109 N15 O6 Zn3
• Calculated formula: C157 H109 N15 O6 Zn3
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1NC(=O)c1cc(cc(c1)C(=O)Nc1c(C2=c3n4[Zn]56([n]7c2ccc7=C(c2n5c(C(=c5[n]6c(C(=c4cc3)c3ccccc3)cc5)c3ccccc3)cc2)c2ccccc2)[OH][C@H](c2ccccc2)C)cccc1)C(=O)Nc1c(C2=c3n4[Zn]56([n]7c2ccc7=C(c2n5c(C(=c5[n]6c(C(=c4cc3)c3ccccc3)cc5)c3ccccc3)cc2)c2ccccc2)[OH][C@H](c2ccccc2)C)cccc1)[OH2]
• Title of publication: Rationalization of chirality induction and inversion in a zinc trisporphyrinate by a chiral monoalcohol
• Authors of publication: Li, Li; Hu, Chuanjiang; Shi, Bo; Wang, Yong
• Journal of publication: Dalton Transactions
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8073 - 8080
• a: 15.6032 ± 0.0015 Å
• b: 18.1925 ± 0.0016 Å
• c: 27.533 ± 0.003 Å
• α: 83.987 ± 0.003°
• β: 88.579 ± 0.003°
• γ: 71.944 ± 0.002°
• Cell volume: 7389.5 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7038901
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No