Information card for entry 4026248

Structure parameters

• Formula: C118 H99 N10 O6 Zn2
• Calculated formula: C118 H99 N10 O6 Zn2
• SMILES: n12c3=C(c4[n]5c(=C6c7n8c(C(=c9[n]%10c(C(=c1cc3)c1cccc(c1)OCC#CC#CCOc1cccc(C3=c%11ccc%12C(=c%13ccc%14=C(c%15ccc%16=C(c%17ccc3n%17[Zn](n%13%14)([n]%11%12)([n]%15%16)[N](CC[N](C)(C)[Zn]258%10)(C)C)c2c(cc(cc2C)C)C)c2cc(OCC#CC#CCOc3cc6ccc3)ccc2)c2c(cc(cc2C)C)C)c1)cc9)c1c(cc(cc1C)C)C)cc7)cc4)c1c(cc(cc1C)C)C.O.O
• 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: 12.803 ± 0.008 Å
• b: 23.382 ± 0.013 Å
• c: 33.72 ± 0.03 Å
• α: 90°
• β: 94.558 ± 0.014°
• γ: 90°
• Cell volume: 10062 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2318
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No