Information card for entry 1507693

Structure parameters

• Formula: C32 H22 B N3 O S
• Calculated formula: C32 H22 B N3 O S
• SMILES: c12ccc3C(=c4ccc5=C(c6ccc(=C1c1cccs1)[n]6[B](n23)(n45)OC)c1ccccc1)c1ccccc1
• 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: 13.4058 ± 0.0004 Å
• b: 13.7067 ± 0.0004 Å
• c: 14.2504 ± 0.0004 Å
• α: 90°
• β: 110.514 ± 0.0014°
• γ: 90°
• Cell volume: 2452.45 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No