Information card for entry 7028136

Structure parameters

• Formula: C45 H39 La2 N21 O39
• Calculated formula: C45 H39 La2 N21 O39
• SMILES: [La]123456(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=O)=[O]3)(ON(=[O]4)=O)(ON(=O)=[O]5)ON(=[O]6)=O.[La]123456(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=O)=[O]4)(ON(=O)=[O]5)ON(=O)=[O]6.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1.c1(nc(ccc1)c1[nH+]cccc1)c1cccc[nH+]1.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: 10.826 ± 0.009 Å
• b: 30 ± 0.03 Å
• c: 11.14 ± 0.014 Å
• α: 90°
• β: 104.763 ± 0.01°
• γ: 90°
• Cell volume: 3499 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No