Information card for entry 4106538

Structure parameters

• Formula: C40 H31 B12 Br6 Cl2 N3
• Calculated formula: C40 H31 B12 Br6 Cl2 N3
• SMILES: [CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)Br.B12[n+]3c4ccc3=C(c3ccc(C(=c5ccc(=C4c4ccccc4)n25)c2ccccc2)n13)c1ccccc1.c1(c(cccc1)Cl)Cl
• Title of publication: Planar Subporphyrin Borenium Cations
• Authors of publication: Eiji Tsurumaki; Shin-ya Hayashi; Fook S. Tham; Christopher A. Reed; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11956 - 11959
• a: 15.5405 ± 0.0011 Å
• b: 22.8781 ± 0.0016 Å
• c: 13.0991 ± 0.0009 Å
• α: 90°
• β: 96.3383 ± 0.0012°
• γ: 90°
• Cell volume: 4628.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No