Information card for entry 1573435

Structure parameters

• Formula: C49 H39 B N2
• Calculated formula: C49 H39 B N2
• 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: 11.6677 ± 0.0012 Å
• b: 12.7694 ± 0.0011 Å
• c: 14.5328 ± 0.0008 Å
• α: 103.399 ± 0.007°
• β: 109.908 ± 0.008°
• γ: 94.935 ± 0.007°
• Cell volume: 1948 ± 0.3 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: 0.1166
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No