Information card for entry 1573431

Structure parameters

• Formula: C49 H39 B N2 O2
• Calculated formula: C49 H39 B N2 O2
• SMILES: O[B]12[n]3c4ccc3=C(c3cccc(C(=c5n2c(cc5)=C4c2c4ccccc4cc4c2cccc4)c2c(cc(cc2C)C)C)c3O1)c1c(cc(cc1C)C)C
• 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: 13.211 ± 0.002 Å
• b: 20.856 ± 0.002 Å
• c: 15.732 ± 0.003 Å
• α: 90°
• β: 114.86 ± 0.02°
• γ: 90°
• Cell volume: 3933 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1272
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No