Information card for entry 1504914

Structure parameters

• Formula: C72.5 H57.5 Cl10.5 N6 O6
• Calculated formula: C72.5 H57.5 Cl10.5 N6 O6
• SMILES: c12ccc(=C(c3ccc(c4ccc(c(c4OC)OC)c4ccc(C(=c5ccc(c6ccc(c(c6OC)OC)c6ccc(=C(c7ccc(c8ccc1c(c8OC)OC)[nH]7)c1ccccc1)n6)n5)c1ccccc1)[nH]4)[nH]3)c1ccccc1)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and guest recognition ability of 2,3-dimethoxy-1,4-phenylene-containing porphyrinoids.
• Authors of publication: Ikeda, Chusaku; Sakamoto, Naoya; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4601 - 4604
• a: 14.85 ± 0.02 Å
• b: 14.88 ± 0.02 Å
• c: 17.5 ± 0.03 Å
• α: 101 ± 0.06°
• β: 108.81 ± 0.07°
• γ: 104.85 ± 0.06°
• Cell volume: 3376 ± 9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1782
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No