Information card for entry 4031925

Structure parameters

• Formula: C55 H47 Cl3 Cu N4 O2
• Calculated formula: C55 H47 Cl3 Cu N4 O2
• SMILES: C12=c3ccc4=Cc5ccc6=C(c7ccc8C(=c9ccc1[n]9[Cu](n34)(n78)[n]56)c1ccc(cc1)C(C)(C)C)c1c(cccc1)OCc1c(c(c(COc3c2cccc3)c(c1C)C)C)C.C(Cl)(Cl)Cl
• Title of publication: Axial, Helical, and Planar Chirality in Directly Linked Basket-Handle Porphyrin Arrays.
• Authors of publication: Gehrold, Andreas C.; Bruhn, Torsten; Bringmann, Gerhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1075 - 1088
• a: 17.844 ± 0.003 Å
• b: 16.028 ± 0.003 Å
• c: 16.127 ± 0.003 Å
• α: 90°
• β: 93.772 ± 0.005°
• γ: 90°
• Cell volume: 4602.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No