Information card for entry 4504503

Structure parameters

• Common name: C70.ClFeF20TPP
• Formula: C114 H8 Cl F20 Fe N4
• Calculated formula: C114 H8 Cl F20 Fe N4
• SMILES: c1c2=C(c3ccc4=C(c5n6[Fe]7(n2c(=C(c2ccc(=C(c6cc5)c5c(F)c(F)c(F)c(F)c5F)[n]72)c2c(F)c(F)c(F)c(F)c2F)c1)([n]34)Cl)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c12c3c4c5c6c1c1c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c%10c9c1c6c1c%10c%14c6c%18c9c(c5c16)c4c1c(c%179)c4c%16c5c6c%15c%12c9c%10c%11c8c8c%11c7c2c2c7c3c1c1c4c5c3c(c71)c(c%112)c(c%108)c3c69
• Title of publication: Fluorinated Tetraphenylporphyrins as Cocrystallizing Agents for C60and C70
• Authors of publication: Olmstead, Marilyn M.; Nurco, Daniel J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 109
• a: 24.123 ± 0.004 Å
• b: 19.831 ± 0.003 Å
• c: 14.441 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6908 ± 2 ų
• Cell temperature: 18 ± 3 K
• Ambient diffraction temperature: 18 ± 3 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No