Information card for entry 1503199

Structure parameters

• Formula: C28 H18 B N3 O S3
• Calculated formula: C28 H18 B N3 O S3
• SMILES: c12ccc3C(=c4ccc5=C(c6ccc(=C1c1cccs1)[n]6[B](n23)(n45)OC)c1sccc1)c1cccs1
• Title of publication: meso-Tris(oligo-2,5-thienylene)-substituted subporphyrins.
• Authors of publication: Hayashi, Shin-ya; Inokuma, Yasuhide; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4148 - 4151
• a: 7.504 ± 0.004 Å
• b: 13.407 ± 0.009 Å
• c: 13.408 ± 0.008 Å
• α: 110.09 ± 0.02°
• β: 104 ± 0.02°
• γ: 104.77 ± 0.02°
• Cell volume: 1141.5 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No