Information card for entry 1517739

Structure parameters

• Common name: ZIPYMe2Et
• Formula: C52 H66 N4 Zn
• Calculated formula: C52 H66 N4 Zn
• SMILES: Cc1cc(C)c(c(c1)C)C1=c2c(C)c(CC)c(C)[n]2[Zn]2([n]3c(=C(c4c(c(c(C)n24)CC)C)c2c(cc(C)cc2C)C)c(C)c(CC)c3C)n2c1c(C)c(CC)c2C
• Title of publication: Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.
• Authors of publication: Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.
• Journal of publication: The journal of physical chemistry. C, Nanomaterials and interfaces
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 38
• Pages of publication: 21834 - 21845
• a: 14.1571 ± 0.0008 Å
• b: 12.7265 ± 0.0007 Å
• c: 25.3289 ± 0.0014 Å
• α: 90°
• β: 90.301 ± 0.001°
• γ: 90°
• Cell volume: 4563.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No