Information card for entry 1573434

Structure parameters

• Formula: C49 H39 B N2 O
• Calculated formula: C49 H39 B N2 O
• SMILES: O[B]12[n]3c4C(=c5n1c(cc5)=C(c1c(cc(cc1C)C)C)c1c2c(C(c2c(cc(cc2C)C)C)=c3cc4)ccc1)c1c2c(cc3c1cccc3)cccc2
• 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: 11.919 ± 0.0012 Å
• b: 12.5825 ± 0.0011 Å
• c: 14.8081 ± 0.0016 Å
• α: 104.186 ± 0.008°
• β: 110.328 ± 0.009°
• γ: 96.071 ± 0.008°
• Cell volume: 1974 ± 0.4 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No