Information card for entry 1513466

Structure parameters

• Formula: C70 H82 I2 N4 O Zn
• Calculated formula: C70 H82 I2 N4 O Zn
• SMILES: Ic1c2=Cc3n4[Zn]56([OH]C)[n]2c(c1)C(=c1n5c(=C(c2[n]6c(=C(c4cc3I)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• Title of publication: Facile Preparation of β-Haloporphyrins as Useful Precursors of β-Substituted Porphyrins.
• Authors of publication: Fujimoto, Keisuke; Yorimitsu, Hideki; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 972 - 975
• a: 13.0277 ± 0.0002 Å
• b: 17.4618 ± 0.0003 Å
• c: 15.417 ± 0.0003 Å
• α: 90°
• β: 112.166 ± 0.001°
• γ: 90°
• Cell volume: 3247.97 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No