Information card for entry 4349564

Structure parameters

• Formula: C166 H122 Cl12 N20 O12 Zn2
• Calculated formula: C166 H122 Cl12 N20 O12 Zn2
• SMILES: c12c3cc(c(cc3c3=Nc4n5c(N=c6[n]7c(N=c8n(c(=N1)c1nc9c%10=Nc%11n%12c(N=c%13[n]%14c(N=c%15c%16c(c%17=Nc([n]%10[Zn]%12%14(n%15%17)[n]%10ccccc%10)c9nc81)cc(c(c%16)Oc1c(cccc1C)C)Oc1c(cccc1C)C)c1cc(Oc8c(cccc8C)C)c(Oc8c(cccc8C)C)cc%131)c1cc(Oc8c(cccc8C)C)c(Oc8c(cccc8C)C)cc%111)[Zn]57([n]23)[n]1ccccc1)c1c6cc(Oc2c(cccc2C)C)c(Oc2c(cccc2C)C)c1)c1c4cc(Oc2c(cccc2C)C)c(Oc2c(C)cccc2C)c1)Oc1c(cccc1C)C)Oc1c(cccc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A post-cyclotetramerization strategy towards novel binuclear phthalocyanine dimers
• Authors of publication: Wang, Kang; Huang, Chunhua; Pan, Houhe; Kobayashi, Nagao; Jiang, Jianzhuang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 110
• a: 30.8754 ± 0.0009 Å
• b: 15.5743 ± 0.0007 Å
• c: 38.3804 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18455.7 ± 1.2 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.317
• Weighted residual factors for all reflections included in the refinement: 0.3465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No