Information card for entry 1517740

Structure parameters

• Common name: Z5
• Formula: C31.5 H41 Cl N2 O2 Zn
• Calculated formula: C31.5 H41 Cl N2 O2 Zn
• SMILES: [Zn]12([O]=C(C=C(O1)C(C)(C)C)C(C)(C)C)[n]1c(C)ccc1=C(c1c(cc(cc1C)C)C)c1ccc(n21)C.ClCCl
• 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: 13.958 ± 0.003 Å
• b: 15.459 ± 0.003 Å
• c: 16.517 ± 0.003 Å
• α: 66.687 ± 0.002°
• β: 74.418 ± 0.002°
• γ: 78.087 ± 0.003°
• Cell volume: 3132.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No