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Volumn 47, Issue 29, 2008, Pages 5340-5343

Crystal structures of saturn-like C50Cl10 and pineapple-shaped C64Cl4: Geometric implications of double- and triple-pentagon-fused chlorofullerenes

Author keywords

Aromaticity; Cage compounds; Density functional calculations; Fullerenes; X ray diffraction

Indexed keywords

AROMATICITY; CAGE COMPOUNDS; DENSITY FUNCTIONAL CALCULATIONS; FULLERENES; X-RAY DIFFRACTION;

EID: 52549106657     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200800338     Document Type: Article
Times cited : (107)

References (49)
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    • Crystal data for D5h-symmetric C 50Cl10: red crystal; monoclinic; space group C2/c; a, 13.665(3, b, 17.852(4, c, 12.977(3) Å; α, 90.00°, β, 93.616(4)°, γ, 90.00°; V, 3159.4(12, Z, 4; T, 100(2) K; R1= 0.0310 [Fo > 4σ(Fo, wR2, 0.0818 (all data, Crystal data for C 3v-symmetric C64Cl4: black crystal; orthorhombic; space group Pnma; a, 16.6815(6, b, 14.5131(5, c, 13.1990(5) Å; V, 3195.5(2, Z, 4; T, 100(2) K; R1, 0.0378 [Fo > 4σ(Fo, wR2, 0.0864 all data, CCDC 674739 and 674740 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge
    • 2 = 0.0864 (all data). CCDC 674739 and 674740 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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    • PBE/DNP refers to the theoretical method employing the Perdew-Burke-Ernzerhof (PBE) density functional with all-electron double numerical plus polarization (DNP) basis sets. See a) J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868;
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.