Information card for entry 4350766

Structure parameters

• Formula: C222 H132 Cl8 N16 O9 Y2
• Calculated formula: C222 H132 Cl8 N16 O9 Y2
• SMILES: [Y]123456(n7c8ccc7C(=c7[n]2c(C(=c2ccc(=C(c9[n]1c(=C8c1ccc(Cl)cc1)cc9)c1ccc(Cl)cc1)n32)c1ccc(Cl)cc1)cc7)c1ccc(Cl)cc1)[n]12[Y]3789%10([n]%11c%12ccc%11=C(c%11n8c(C(=c8[n]3c(C(=c3n7c(=C%12c7ccc(Cl)cc7)cc3)c3ccc(Cl)cc3)cc8)c3ccc(Cl)cc3)cc%11)c3ccc(Cl)cc3)[n]34c4c7c(c3=Nc1c1c(c2N=c2c3c(c([n]592)N=c2c5c(c(=N4)[n]6%102)cc2Oc4ccc6ccccc6c4c4c(Oc2c5)ccc2c4cccc2)cc2Oc4ccc5ccccc5c4c4c(Oc2c3)ccc2c4cccc2)cc2Oc3ccc4c(cccc4)c3c3c(Oc2c1)ccc1c3cccc1)cc1Oc2c(c3c(Oc1c7)ccc1c3cccc1)c1c(cc2)cccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.OC
• 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: 44.5471 ± 0.0008 Å
• b: 22.4094 ± 0.0005 Å
• c: 22.6423 ± 0.0004 Å
• α: 90°
• β: 94.056 ± 0.002°
• γ: 90°
• Cell volume: 22546.6 ± 0.8 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: 0.1337
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.3459
• Weighted residual factors for all reflections included in the refinement: 0.3718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No