Information card for entry 4108778

Structure parameters

• Formula: C127 H147 Cl9 N8 O4
• Calculated formula: C127 H147 Cl9 N8 O4
• SMILES: C12=CC3C(C4C(=C(c5ccc([nH]5)C(=c5ccc(=C(C(=N2)C(C1=O)C1C(C2=NC1=C(c1ccc(C(=c6ccc([nH]6)=C(C6C4C(C(=C2)N=6)=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)[nH]1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)N=3)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Directly and Doubly Linked Dioxoisobacteriochlorin Dimers
• Authors of publication: Satoru Hiroto; Ichiro Hisaki; Hiroshi Shinokubo; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16172 - 16173
• a: 14.333 ± 0.002 Å
• b: 16.55 ± 0.003 Å
• c: 27.977 ± 0.005 Å
• α: 93.212 ± 0.003°
• β: 103.856 ± 0.003°
• γ: 110.975 ± 0.003°
• Cell volume: 5942.4 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1343
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2646
• Weighted residual factors for all reflections included in the refinement: 0.3056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No