Information card for entry 1517738

Structure parameters

• Common name: Z3
• Formula: C44 H50 N4 Zn
• Calculated formula: C44 H50 N4 Zn
• SMILES: [Zn]12([n]3c(C)cc(c3=C(c3c(cc(cc3C)C)C)c3n1c(cc3C)C)C)[n]1c(c(C)cc1C)=C(c1n2c(C)cc1C)c1c(cc(cc1C)C)C
• 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: 15.291 ± 0.0014 Å
• b: 15.0222 ± 0.0014 Å
• c: 32.525 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7471.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No