Information card for entry 4318075

Structure parameters

• Common name: H4 DPX
• Formula: C80 H92 Cl2 N8 O
• Calculated formula: C80 H92 Cl2 N8 O
• SMILES: [nH]1c2=Cc3nc(=Cc4[nH]c(C=c5nc(C(=c1c(c2CC)C)c1cccc2C(C)(C)c6cccc(C7=c8[nH]c(=Cc9nc(=Cc%10[nH]c(C=c%11nc7c(c%11CC)C)c(C)c%10CC)c(c9C)CC)c(CC)c8C)c6Oc12)c(c5CC)C)c(C)c4CC)c(c3C)CC.C(Cl)Cl
• Title of publication: Structural, Spectroscopic, and Reactivity Comparison of Xanthene- and Dibenzofuran-Bridged Cofacial Bisporphyrins
• Authors of publication: Christopher J. Chang; Erin A. Baker; Bradford J. Pistorio; Yongqi Deng; Zhi-Heng Loh; Scott E. Miller; Scott D. Carpenter; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3102 - 3109
• a: 13.5167 ± 0.0012 Å
• b: 21.7008 ± 0.0018 Å
• c: 23.808 ± 0.002 Å
• α: 80.116 ± 0.002°
• β: 76.832 ± 0.002°
• γ: 80.407 ± 0.001°
• Cell volume: 6639.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No