Information card for entry 1505688

Structure parameters

• Formula: C91 H130 Cl2 N6 O6 Zn2
• Calculated formula: C91 H130 Cl2 N6 O6 Zn2
• SMILES: [Zn]12(Oc3c(cc(cc3C=[N]1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]2[N]1[Zn]2(Oc3c(C=1)cc(cc3C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]2/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Photoinduced intramolecular proton transfer of phenol-containing ligands and their zinc complexes.
• Authors of publication: Görner, Helmut; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 8
• Pages of publication: 2587 - 2594
• a: 17.4953 ± 0.0009 Å
• b: 17.5283 ± 0.0009 Å
• c: 30.01 ± 0.002 Å
• α: 90°
• β: 96.766 ± 0.005°
• γ: 90°
• Cell volume: 9138.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No