Information card for entry 7011705

Structure parameters

• Formula: C64 H44 Cl3 Gd N8 O20
• Calculated formula: C64 H44 Cl3 Gd N8 O20
• SMILES: c1cccc2c3cc(cc4n3=[O][Gd]3567([O]=n12)([O]=n1c(cc(cc1c1n(=[O]3)cccc1)c1ccccc1)c1n(=[O]6)c(cc(c1)c1ccccc1)c1n(=[O]7)cccc1)[O]=n1ccccc1c1cc(cc4n1=[O]5)c1ccccc1)c1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 16.783 ± 0.003 Å
• b: 19.408 ± 0.004 Å
• c: 19.979 ± 0.004 Å
• α: 90°
• β: 93.93 ± 0.03°
• γ: 90°
• Cell volume: 6492 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No