Information card for entry 4505136

Structure parameters

• Common name: [(ZnTPP)2BPy]-C6H5CN
• Formula: C126 H84 N14 Zn2
• Calculated formula: C126 H84 N14 Zn2
• SMILES: c1cc2[n]3[Zn]45(n6c(=C2c2ccccc2)ccc6=C(c2[n]5c(=C(c5ccc(C(=c13)c1ccccc1)n45)c1ccccc1)cc2)c1ccccc1)[n]1ccc(c2cc[n](cc2)[Zn]234[n]5c6=C(c7n4c(C(=c4[n]3c(C(=c3ccc(=C(c5cc6)c5ccccc5)n23)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)cc1.C(#N)c1ccccc1.C(#N)c1ccccc1.C(#N)c1ccccc1.C(#N)c1ccccc1
• 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: 17.7901 ± 0.0013 Å
• b: 13.4236 ± 0.001 Å
• c: 40.358 ± 0.003 Å
• α: 90°
• β: 99.313 ± 0.001°
• γ: 90°
• Cell volume: 9510.7 ± 1.2 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No