Information card for entry 1502924

Structure parameters

• Formula: C134 H149 N9 Zn2
• Calculated formula: C134 H149 N9 Zn2
• SMILES: [Zn]123[n]4c5=C(c6n2c(C(=c2[n]3c(C(=c3n1c(=C(c4cc5)c1n(c(C4=c5n7[Zn]89[n]%10c4ccc%10=C(c4n8c(cc4)C(=c4[n]9c(cc4)C(=c7cc5)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc1)c1ccccc1)cc3)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc2)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of meso,meso'-pyrrole-bridged diporphyrins by Cu(I)-mediated annulation.
• Authors of publication: Maeda, Chihiro; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1820 - 1823
• a: 29.021 ± 0.005 Å
• b: 10.712 ± 0.005 Å
• c: 49.322 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.552 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 15162 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No