Information card for entry 7118409

Structure parameters

• Formula: C66 H49 N6 O8 Tl
• Calculated formula: C66 H49 N6 O8 Tl
• SMILES: [Tl]12345n6c7=C8c9[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(cc1)C(=c6cc7)c1cc(cc(c1)OC)OC)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c8cccc2)c1)C(=[O]4)O5)c1cc(cc(c1)OC)OC)cc9
• Title of publication: Spontaneous Tl(I)-to-Tl(III) oxidation in dynamic heterobimetallic Hg(II)/Tl(I) porphyrin complexes
• Authors of publication: Victoria Ndoyom; Luca Fusaro; Thierry Roisnel; Stephane Le Gac; Bernard Boitrel
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 517
• a: 14.4652 ± 0.0008 Å
• b: 17.501 ± 0.001 Å
• c: 23.3205 ± 0.0014 Å
• α: 90°
• β: 91.874 ± 0.002°
• γ: 90°
• Cell volume: 5900.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No