Information card for entry 4316521

Structure parameters

• Formula: C132 H52 Cu N4
• Calculated formula: C132 H52 Cu N4
• SMILES: c12c(c(C)c3=C(c4c(c(c5n4[Cu]4([n]13)[n]1c(=C5c3ccccc3)c(c(c1C(=c1c(c(c(=C2c2ccccc2)n41)c1ccccc1)c1ccccc1)c1ccccc1)C)C)c1ccccc1)c1ccccc1)c1ccccc1)C.c12c3c4c5c6c3c3c7c2c2c8c1c1c4c4c9c1c1c%10c%11c%12c%13c%14c%10c9c9c%10c%15c(c5c4%10)c4c6c5c3c3c7c6c7c(c%12c%10c%13c%12c(c%15c%13c4c5c4c3c7c%10c4c%12%13)c%149)c(c%11c81)c26
• Title of publication: Porphyrin-Fullerene, C60, Cocrystallates: Influence of C60 on the Porphyrin Ring Conformation
• Authors of publication: P. Bhyrappa; K. Karunanithi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8389 - 8400
• a: 28.8907 ± 0.0006 Å
• b: 12.8854 ± 0.0002 Å
• c: 23.656 ± 0.0005 Å
• α: 90°
• β: 115.758 ± 0.001°
• γ: 90°
• Cell volume: 7931.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No