Information card for entry 4026499

Structure parameters

• Formula: C30 H32 N2 O4 Se
• Calculated formula: C30 H32 N2 O4 Se
• SMILES: C1=C2C=c3[n]c(C=c4[se]c(=Cc5[nH]c(C=C1C(=O)C(C2=O)(C)O)c(CC)c5C)cc4)c(C)c3CC.CO
• Title of publication: Synthesis of a Series of Aromatic Benziporphyrins and Heteroanalogues via Tripyrrane-Like Intermediates Derived from Resorcinol and 2-Methylresorcinol
• Authors of publication: Timothy D. Lash; Kae Miyake; Linlin Xu; Gregory M. Ferrence
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6295 - 6308
• a: 9.3698 ± 0.0009 Å
• b: 12.8502 ± 0.0012 Å
• c: 21.309 ± 0.002 Å
• α: 90°
• β: 94.857 ± 0.002°
• γ: 90°
• Cell volume: 2556.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No