Information card for entry 7124894

Structure parameters

• Formula: C120 H101 B Cl6 N12 O5
• Calculated formula: C120 H101 B Cl6 N12 O5
• Title of publication: The first porphyrin-subphthalocyaninatoboron(iii)-fused hybrid with unique conformation and intramolecular charge transfer behavior.
• Authors of publication: Zhang, Yuehong; Oh, Juwon; Wang, Kang; Shin, Dongju; Zhan, Xiaopeng; Zheng, Yingting; Kim, Dongho; Jiang, Jianzhuang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 69
• Pages of publication: 10517 - 10520
• a: 26.6592 ± 0.0009 Å
• b: 23.6211 ± 0.0007 Å
• c: 19.6982 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12404.3 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No