Information card for entry 1503200

Structure parameters

• Formula: C28 H15 B Br3 N3 O S3
• Calculated formula: C28 H15 B Br3 N3 O S3
• SMILES: Brc1sc(C2=c3n4c(=C(c5[n]6c(cc5)=C(c5n(c2cc5)[B]46OC)c2sc(Br)cc2)c2sc(Br)cc2)cc3)cc1
• 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: 28.04 ± 0.04 Å
• b: 7.483 ± 0.012 Å
• c: 26.42 ± 0.05 Å
• α: 90°
• β: 101.36 ± 0.07°
• γ: 90°
• Cell volume: 5435 ± 16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No