Information card for entry 7003008

Structure parameters

• Formula: C53 H36 N5 O2 Yb
• Calculated formula: C53 H34 N5 O2 Yb
• SMILES: [Yb]1234([n]5c6=C(c7n1c(C(=c1[n]2c(C(=c2n3c(=C(c5cc6)c3ccccc3)cc2)c2ccccc2)cc1)c1ccccc1)cc7)c1ccccc1)([n]1cccc2cccc(O4)c12)[OH2]
• Title of publication: Monoporphyrinate ytterbium(iii) complexes with new ancillary ligands: synthesis, structural analysis and photophysical investigation
• Authors of publication: He, Hongshan; May, P. Stanley; Galipeau, David
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 24
• Pages of publication: 4766 - 4771
• a: 14.715 ± 0.003 Å
• b: 22.47 ± 0.005 Å
• c: 14.759 ± 0.003 Å
• α: 90°
• β: 119.31 ± 0.03°
• γ: 90°
• Cell volume: 4255 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.171
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No