Information card for entry 4106539

Structure parameters

• Formula: C41 H35 B12 Br6 N3
• Calculated formula: C41 H35 B12 Br6 N3
• SMILES: B12[n+]3c4ccc3=C(c3n1c(cc3)C(=c1n2c(cc1)=C4c1ccccc1)c1ccccc1)c1ccccc1.[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.c1(ccccc1)C
• 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: 15.4879 ± 0.0008 Å
• b: 22.9139 ± 0.0011 Å
• c: 12.9574 ± 0.0006 Å
• α: 90°
• β: 97.3448 ± 0.0008°
• γ: 90°
• Cell volume: 4560.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No