Information card for entry 4348123

Structure parameters

• Formula: C72 H8 Cl4
• Calculated formula: C72 H8 Cl4
• SMILES: Clc1ccccc1Cl.Clc1ccccc1Cl.c12c3c4c5c6c7c3c3c1c1c8c9c%10c%11c%12c8c2c2c%12c8c%12c(c42)c5c2c4c%12c5c8c%11c8c%10c%10c%11c9c1c1c3c3c7c7c6c2c2c4c4c5c8c5c4c4c2c7c2c4c(c%105)c%11c1c32
• Title of publication: Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C₆₀ and C₇₀ Fullerenes: Experimental and Theoretical Studies.
• Authors of publication: Rhoda, Hannah M.; Kayser, Mathew P.; Wang, Yefeng; Nazarenko, Alexander Y.; Belosludov, Rodion V.; Kiprof, Paul; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9549 - 9563
• a: 10.1957 ± 0.0009 Å
• b: 10.8063 ± 0.0011 Å
• c: 18.5286 ± 0.0017 Å
• α: 93.997 ± 0.005°
• β: 99.768 ± 0.005°
• γ: 102.005 ± 0.006°
• Cell volume: 1956.1 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9972
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No