Information card for entry 4115270

Structure parameters

• Formula: C78 H62 Cl18 N12 O4
• Calculated formula: C76 H60 Cl12 N12 O4
• SMILES: c12ccc(C=Nc3cccc4cc5c(c(N=Cc6ccc(c7c(nc8c(cc(c(c8)OCC)OCC)n7)c7ccc(C=Nc8cccc9cc%10cccc(c%10cc89)N=Cc8ccc(c9c2nc2c(cc(c(c2)OCC)OCC)n9)[nH]8)[nH]7)[nH]6)ccc5)cc34)[nH]1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Quinoxaline-Bridged Porphyrinoids
• Authors of publication: Jonathan L. Sessler; Hiromitsu Maeda; Toshihisa Mizuno; Vincent M. Lynch; Hiroyuki Furuta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13474 - 13479
• a: 7.488 ± 0.0003 Å
• b: 15.8282 ± 0.0006 Å
• c: 18.6874 ± 0.0008 Å
• α: 103.797 ± 0.002°
• β: 92.751 ± 0.002°
• γ: 102.723 ± 0.002°
• Cell volume: 2086.29 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1577
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.606
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No