Information card for entry 1529214

Structure parameters

• Formula: C92 H76 Dy N11 O
• Calculated formula: C92 H76 Dy N11 O
• SMILES: [Dy]123456([n]7c8ccc7=C(c7[o]2c(cc7)C(=c2[n]6c(C(=c6n1c(cc6)=C8c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc2)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[n]1c2=Nc6n3c(N=c3[n]4c(N=c4n5c(=Nc1c1c2cccc1)c1ccccc41)c1ccccc31)c1ccccc61
• Title of publication: Rational enhancement of the energy barrier of bis(tetrapyrrole) dysprosium SMMs via replacing atom of porphyrin core
• Authors of publication: Cao, Wei; Gao, Chen; Zhang, Yi-Quan; Qi, Dongdong; Liu, Tao; Wang, Kang; Duan, Chunying; Gao, Song; Jiang, Jianzhuang
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5947
• a: 17.5705 ± 0.0012 Å
• b: 22.6256 ± 0.0012 Å
• c: 24.6091 ± 0.0011 Å
• α: 90°
• β: 100.073 ± 0.006°
• γ: 90°
• Cell volume: 9632.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1302
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No