Information card for entry 4505132

Structure parameters

• Common name: [(ZnTPP)2BPy]C60-C7H8
• Formula: C246 H96 N10 Zn2
• Calculated formula: C246 H96 N10 Zn2
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[n]1ccc(cc1)c1cc[n]([Zn]234n5c6=C(c7[n]4c(=C(c4n3c(C(=c3[n]2c(C(=c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)cc1.c12c3c4c5c6c7c8c9c5c3c3c5c%10c%11c%12c%13c%14c%11c(c8c8c%14c%11c%14c%13c%13c%15c%16c%17c%18c%19c(c%12c%13%18)c%10c3c2c%19c2c1c1c4c3c4c1c(c%16c1c(c%14%15)c%10c(c(c63)c7c8c%11%10)c41)c%172)c95.c12c3c4c5c1c1c6c7c8c9c%10c%11c%12c9c6c6c1c1c9c%13c%14c%15c%16c%17c%14c%14c9c6c%12c%14c6c%11c9c%11c%12c%14c%18c%19c(c3c%18c(c27)c8c%14c%10%11)c2c4c(c%13c51)c%15c2c1c%16c(c9c%176)c%12c%191.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: [60]Fullerene Complexes with Supramolecular Zinc Tetraphenylporphyrin Assemblies: Synthesis, Crystal Structures, and Optical Properties
• Authors of publication: Litvinov, Aleksey L.; Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Neretin, Ivan S.; Coppens, Philip; Lyubovskaya, Rimma N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1807
• a: 13.231 ± 0.0013 Å
• b: 49.036 ± 0.005 Å
• c: 23.027 ± 0.002 Å
• α: 90°
• β: 92.042 ± 0.004°
• γ: 90°
• Cell volume: 14930 ± 2 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• 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: 0.226
• Residual factor for significantly intense reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.2706
• Weighted residual factors for all reflections included in the refinement: 0.3349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No