Information card for entry 7002219

Structure parameters

• Common name: (Yb-TPP-4,7-Me-Phen-Acetate)
• Formula: C60 H43 N6 O2 Yb
• Calculated formula: C60 H43 N6 O2 Yb
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Yb]18([O]=C(C)O8)([n]45)(n23)(n67)[n]2ccc(C)c3c2c2c(cc3)c(C)cc[n]12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 10.2453 ± 0.0006 Å
• b: 13.4713 ± 0.0007 Å
• c: 18.562 ± 0.001 Å
• α: 74.605 ± 0.001°
• β: 89.83 ± 0.001°
• γ: 68.734 ± 0.001°
• Cell volume: 2289.3 ± 0.2 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: 0.0502
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No