Information card for entry 7028137

Structure parameters

• Formula: C30 H24 N11 O15 Sm
• Calculated formula: C30 H24 N11 O15 Sm
• SMILES: [Sm]123456(ON(=[O]1)=O)(ON(=[O]3)=O)(ON(=O)=[O]4)([O]=N(=O)O2)[n]1ccccc1c1[n]6c(ccc1)c1cccc[n]51.c1[nH+]c(ccc1)c1cccc(n1)c1cccc[nH+]1.N(=O)(=O)[O-]
• Title of publication: Theoretical and experimental studies of the protonated terpyridine cation. Ab initio quantum mechanics calculations, and crystal structures of two different ion pairs formed between protonated terpyridine cations and nitratolanthanate(III) anions †
• Authors of publication: Drew, Michael G. B.; Hudson, Michael J.; Iveson, Peter B.; Russell, Mark L.; Liljenzin, Jan-Olov; Sklberg, Mats; Spjuth, Lena; Madic, Charles
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 2973
• a: 17.29 ± 0.02 Å
• b: 10.23 ± 0.012 Å
• c: 20.31 ± 0.02 Å
• α: 90°
• β: 106.531 ± 0.01°
• γ: 90°
• Cell volume: 3444 ± 7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No