Information card for entry 1514359

Structure parameters

• Formula: C217 H85 Cl23 Dy2 N24 O
• Calculated formula: C216 H84 Cl20 Dy2 N24 O
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Dy]129([n]78)(n56)([n]34)[n]3c4=Nc5c6c(c(N=c7c8c(c(N=c%10c%11c(c(=Nc3c3c4cccc3)n1%10)cccc%11)[n]27)cccc8)n95)cccc6)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Dy]129(n56)([n]34)([n]78)n3c4=Nc5c6c(c(N=c7c8c(c([n]27)N=c2c7c(c(=Nc3c3c4cccc3)n92)cccc7)cccc8)n15)cccc6)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c%12c%13c%14c%15c%16c%17c%14c%14c%18c%13c(c2c%10c%18c2c3c9c3c(c%142)c%17c2c9c%16c%10c(c%11%15)c6c7c5c%10c9c8c4c32)c1%12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O
• Title of publication: Co-crystallized fullerene and a mixed (phthalocyaninato)(porphyrinato) dysprosium double-decker SMM
• Authors of publication: Wang, Hailong; Qian, Kang; Qi, Dongdong; Cao, Wei; Wang, Kang; Gao, Song; Jiang, Jianzhuang
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3214
• a: 16.6402 ± 0.0003 Å
• b: 27.6773 ± 0.0007 Å
• c: 39.7657 ± 0.0006 Å
• α: 90°
• β: 90.466 ± 0.002°
• γ: 90°
• Cell volume: 18313.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2745
• Weighted residual factors for all reflections included in the refinement: 0.2955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No