Information card for entry 1573432

Structure parameters

• Formula: C55 H43 B N2
• Calculated formula: C55 H43 B N2
• SMILES: n12[B]3([n]4c5=C(c6cccc(C(=c2ccc1=C(c1c2ccccc2cc2ccccc12)c4cc5)c1c(cc(cc1C)C)C)c36)c1c(cc(cc1C)C)C)c1ccccc1
• Title of publication: Sub-<i>m</i>-benziporphyrin: a subcarbaporphyrinoid and its B^III complex with an unprecedented planar tridentate 14π-aromatic network.
• Authors of publication: Liu, Le; Song, Shuangji; Lee, Jiyeon; Rao, Yutao; Xu, Ling; Zhou, Mingbo; Yin, Bangshao; Oh, Juwon; Kim, Jiwon; Osuka, Atsuhiro; Song, Jianxin
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1155 - 1160
• a: 12.2357 ± 0.0004 Å
• b: 13.4613 ± 0.0005 Å
• c: 14.9649 ± 0.0005 Å
• α: 78.284 ± 0.003°
• β: 77.397 ± 0.003°
• γ: 76.902 ± 0.003°
• Cell volume: 2312.08 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No