Information card for entry 7011706

Structure parameters

• Formula: C68 H50 Cl3 N10 O16 Tb
• Calculated formula: C68 H50 Cl3 N10 O16 Tb
• SMILES: [Tb]123456([O]=n7ccccc7c7[n]2c(cc(c7)c2ccccc2)c2[n]3c(cc(c2)c2ccccc2)c2n(=[O]1)cccc2)[O]=n1ccccc1c1[n]5c(cc(c1)c1ccccc1)c1[n]6c(cc(c1)c1ccccc1)c1n(=[O]4)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: The oxidation and subsequent co-ordination chemistries of 4',4″-diphenyl-2,2':6',2″:6″,2‴-quaterpyridine
• Authors of publication: Amoroso, Angelo J.; Burrows, Miles W.; Gelbrich, Thomas; Haigh, Robert; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 2415
• a: 15.3287 ± 0.0005 Å
• b: 15.412 ± 0.0006 Å
• c: 17.7298 ± 0.001 Å
• α: 69.904 ± 0.0015°
• β: 65.6 ± 0.0016°
• γ: 66.882 ± 0.002°
• Cell volume: 3424.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No