Information card for entry 4316520

Structure parameters

• Formula: C128 H44 Cu N4
• Calculated formula: C128 H44 Cu N4
• SMILES: c12=C(c3c(c4ccccc4)c(c4=C(c5n6[Cu]7(n2c(=C(c2[n]7c(=C(c6cc5)c5ccccc5)c(c5ccccc5)c2c2ccccc2)c2ccccc2)cc1)[n]34)c1ccccc1)c1ccccc1)c1ccccc1.c12c3c4c5c6c7c3c3c8c1c1c9c%10c%11c%12c1c1c2c4c2c4c1c%12c1c%12c%11c%11c%10c%10c(c89)c8c3c7c3c7c6c6c5c2c2c4c1c1c%12c4c%11c5c%10c8c3c3c7c7c6c2c1c7c4c53
• 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: 28.209 ± 0.0015 Å
• b: 12.5098 ± 0.0006 Å
• c: 22.0235 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7771.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No