Information card for entry 1507691

Structure parameters

• Formula: C40.94 H38.35 B Cl3.06 N3 O
• Calculated formula: C40.938 H38.345 B Cl3.062 N3 O
• Title of publication: Rational Synthesis of A(2)B-type meso-Triarylsubporphyrins.
• Authors of publication: Tanaka, Takayuki; Kitano, Masaaki; Hayashi, Shin-Ya; Aratani, Naoki; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2694 - 2697
• a: 9.8047 ± 0.0003 Å
• b: 11.0075 ± 0.0004 Å
• c: 16.8098 ± 0.0005 Å
• α: 99.827 ± 0.002°
• β: 96.5051 ± 0.0019°
• γ: 93.876 ± 0.002°
• Cell volume: 1769.06 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No