Information card for entry 1556049

Structure parameters

• Formula: C116 H112 Cl2 N10 Ni
• Calculated formula: C116 H105.976 Cl2 N10 Ni
• SMILES: CC(C)(c1cc(cc(C2=c3n4c5=Cc6[n]7c(=C(c8n9c(C(c%10cc(C(C)(C)C)cc(c%10)C(C)(C)C)=c%10[n](c2cc%10)[Ni]479)cc8)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc6c2ccc(cc2)/N=N/c2ccc(cc2)c2nc(=C(c4[nH]c(c6ccc(cc6)/N=N/c6ccc(c5c3)cc6)cc4)c3c(C)cc(cc3C)C)cc2)c1)C(C)(C)C)C.c1cc(ccc1)Cl.c1ccc(cc1)Cl
• Title of publication: Porphyrin-Azobenzene-Bodipy Triads: Syntheses, Structures, and Photophysical Properties.
• Authors of publication: Yin, Bangshao; Kim, Taeyeon; Zhou, Mingbo; Huang, Weiming; Kim, Dongho; Song, Jianxin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2654 - 2657
• a: 12.6554 ± 0.0009 Å
• b: 19.7134 ± 0.001 Å
• c: 21.0374 ± 0.0011 Å
• α: 72.334 ± 0.005°
• β: 80.809 ± 0.005°
• γ: 82.734 ± 0.005°
• Cell volume: 4919.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1047
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2283
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No