Information card for entry 7112543

Structure parameters

• Common name: cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4- dimethylenebenzene)_ 5 terephthalate dianion_ 2 neodymium(iii)_21 H2O
• Formula: C78 H96 N10 Nd2 O41
• Calculated formula: C78 H54 N10 Nd2 O41
• Title of publication: Rare-earth cation effects on three-dimensional metal-organic rotaxane framework (MORF) self assembly.
• Authors of publication: Gong, Han-Yuan; Rambo, Brett M.; Nelson, Cory A.; Lynch, Vincent M.; Zhu, Xiaoyang; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 82
• Pages of publication: 10186 - 10188
• a: 11.649 ± 0.002 Å
• b: 16.833 ± 0.003 Å
• c: 25.515 ± 0.005 Å
• α: 99.17 ± 0.03°
• β: 101.55 ± 0.03°
• γ: 93.41 ± 0.03°
• Cell volume: 4817.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108433
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No