Information card for entry 1507692

Structure parameters

• Formula: C35 H26 B N3 O2
• Calculated formula: C35 H26 B N3 O2
• SMILES: O(c1ccc(C2=c3n4c(cc3)=C(c3[n]5c(=C(c6n(c2cc6)[B]45OC)c2ccccc2)cc3)c2ccccc2)cc1)C
• 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: 7.5185 ± 0.0001 Å
• b: 19.5104 ± 0.0004 Å
• c: 17.6082 ± 0.0004 Å
• α: 90°
• β: 95.3265 ± 0.0013°
• γ: 90°
• Cell volume: 2571.77 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.1484
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No