Information card for entry 4026247

Structure parameters

• Formula: C208 H104 N9 O4 Sc3 Zn2
• Calculated formula: C211.879 H108.849 N9 O4 Sc3 Zn2
• SMILES: c12=C(c3ccc4=C5c6ccc7C(=c8ccc9C(=c(cc1)n2[Zn]([n]89)(n67)[n]34)c1cccc(c1)OCC#CC#CCOc1cccc(C2=c3ccc4C(=c6ccc7=C(c8ccc9=C(c%10ccc2n%10[Zn]([n]89)(n67)[n]34)c2c(cc(cc2C)C)C)c2cccc(c2)OCC#CC#CCOc2cc5ccc2)c2c(cc(cc2C)C)C)c1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c%11c6c6c7c7c2c2c8c8c3c3c9c9c4c4c%10c%10c5c1c1c5c%11c%11c6c6c7c7c2c2c8c8c3c3c9c9c4c4c%10c1c1c%10c5c%11c5c6c7c6c2c8c2c3c9c(c41)c1c2c6c5c%101.N([Sc])([Sc])[Sc].c1(ccc(cc1)C)C.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C
• Title of publication: Complexation of Sc3N@C80 Endohedral Fullerene with Cyclic Zn-Bisporphyrins: Solid State and Solution Studies
• Authors of publication: Laura P. Hernández-Eguía; Eduardo C. Escudero-Adán; Julio R. Pinzón; Luis Echegoyen; Pablo Ballester
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3258 - 3265
• a: 14.3576 ± 0.0005 Å
• b: 45.9206 ± 0.0015 Å
• c: 21.1694 ± 0.0005 Å
• α: 90°
• β: 96.394 ± 0.001°
• γ: 90°
• Cell volume: 13870.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7378 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No