Information card for entry 4350767

Structure parameters

• Formula: C200 H104 Cl8 Dy2 N16 O8
• Calculated formula: C200 H104 Cl8 Dy2 N16 O8
• SMILES: [Dy]123456([n]78[Dy]9%10%11%12%13(n%14c%15ccc%14C(=c%14[n]9c(cc%14)C(=c9n%10c(=C(c%10ccc(=C%15c%14ccc(cc%14)Cl)[n]%13%10)c%10ccc(cc%10)Cl)cc9)c9ccc(cc9)Cl)c9ccc(cc9)Cl)[n]91c1c%10c(c9=Nc7c7c(c8N=c8c9c(c([n]5%128)N=c5c8c(cc%12Oc%13c(c%14c(cccc%14)cc%13)c%13c(Oc%12c8)ccc8c%13cccc8)c(=N1)[n]2%115)cc1Oc2c(c5c8ccccc8ccc5Oc1c9)c1ccccc1cc2)cc1Oc2c(c5c(cc2)cccc5)c2c(Oc1c7)ccc1c2cccc1)cc1Oc2c(c5c(ccc7c5cccc7)Oc1c%10)c1c(cc2)cccc1)[n]1c2=C(c5ccc(Cl)cc5)c5n3c(C(=c3[n]4c(C(=c4ccc(=C(c1cc2)c1ccc(Cl)cc1)n64)c1ccc(cc1)Cl)cc3)c1ccc(Cl)cc1)cc5
• Title of publication: Magneto-chiral dichroism in chiral mixed (phthalocyaninato)(porphyrinato) rare earth triple-decker SMMs
• Authors of publication: Wang, Kang; Zeng, Suyuan; Wang, Hailong; Dou, Jianmin; Jiang, Jianzhuang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 167
• a: 44.5558 ± 0.0012 Å
• b: 22.3269 ± 0.0015 Å
• c: 22.6969 ± 0.0006 Å
• α: 90°
• β: 94.091 ± 0.002°
• γ: 90°
• Cell volume: 22521.2 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2652
• Residual factor for significantly intense reflections: 0.1572
• Weighted residual factors for significantly intense reflections: 0.3444
• Weighted residual factors for all reflections included in the refinement: 0.4655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.451
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No