Information card for entry 7002221

Structure parameters

• Common name: (Yb-TPP-DPA-Acetate).2MeOH
• Formula: C58 H48 N7 O4 Yb
• Calculated formula: C58 H48 N7 O4 Yb
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Yb]1(n23)(n67)([n]45)([n]2c(cccc2)Nc2cccc[n]12)OC(=O)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CO.CO
• Title of publication: Structure and photophysics of near-infrared emissive ytterbium(iii) monoporphyrinate acetate complexes having neutral bidentate ligands
• Authors of publication: He, Hongshan; Sykes, Andrew G.; May, P. Stanley; He, Guishan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7454 - 7461
• a: 10.059 ± 0.0012 Å
• b: 13.245 ± 0.0015 Å
• c: 19.689 ± 0.003 Å
• α: 102.797 ± 0.002°
• β: 92.282 ± 0.002°
• γ: 111.799 ± 0.001°
• Cell volume: 2353.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No