Information card for entry 1573430

Structure parameters

• Formula: C51 H43 N3
• Calculated formula: C51 H43 N3
• SMILES: n1c2C(c3c4c(cc5c3cccc5)cccc4)=c3[nH]c(=C(c4cc(C(c5c(cc(cc5C)C)C)=c1cc2)ccc4)c1c(cc(cc1C)C)C)cc3.N#CC
• 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: 12.0996 ± 0.0005 Å
• b: 10.9016 ± 0.0005 Å
• c: 29.2496 ± 0.0012 Å
• α: 90°
• β: 96.378 ± 0.004°
• γ: 90°
• Cell volume: 3834.3 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1414
• 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: No
• Has Fobs: No