Information card for entry 4350768

Structure parameters

• Formula: C242 H151 Cl8 N16 O8 Y2
• Calculated formula: C242 H151 Cl8 N16 O8 Y2
• SMILES: c1(ccccc1)C.c1cc2=C(c3ccc(cc3)Cl)c3ccc4C(=c5ccc6C(=c7ccc8=C(c9ccc(cc9)Cl)c1[n]2[Y]129([n]%10%11c%12c%13c(c%10=Nc%10c%14c(c%15[n]1%10[Y]1%10%16%17%11([n]%11c%18ccc%11=C(c%11ccc(cc%11)Cl)c%11ccc(C(=c%19ccc(C(=c%20ccc(=C%18c%18ccc(cc%18)Cl)n%17%20)c%17ccc(cc%17)Cl)[n]%10%19)c%10ccc(cc%10)Cl)n1%11)[n]12c(c2c(c1=N%15)cc1c(c2)Oc2c(c%10c(ccc%11c%10cccc%11)O1)c1c(cc2)cccc1)N=c1c2c(c(=N%12)[n]9%161)cc1c(c2)Oc2ccc9c(c2c2c%10ccccc%10ccc2O1)cccc9)cc1c(c%14)Oc2c(c9c(cc2)cccc9)c2c(ccc9ccccc29)O1)cc1c(c%13)Oc2ccc9c(c2c2c(ccc%10ccccc2%10)O1)cccc9)(n78)([n]56)n34)c1ccc(cc1)Cl)c1ccc(cc1)Cl.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 44.5179 ± 0.0006 Å
• b: 22.3153 ± 0.0003 Å
• c: 22.6523 ± 0.0002 Å
• α: 90°
• β: 94.209 ± 0.001°
• γ: 90°
• Cell volume: 22442.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.3018
• Weighted residual factors for all reflections included in the refinement: 0.316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No