Information card for entry 7017824

Structure parameters

• Common name: cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4- dimethylenebenzene) _ 5 terephthalate dianion_ 2 gadilinium(iii)_8 H2O_ 22 H2O
• Formula: C78 H114 Gd2 N10 O50
• Calculated formula: C78 H54 Gd2 N10 O50
• SMILES: C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(cc2)Cn2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc1cc2.O(C(=O)c1ccc(cc1)C(=O)[O-])[Gd]1(OC(=O)c2ccc(cc2)C(=O)[O-])(OC(=[O]1)c1ccc(C2=[O][Gd](OC(=O)c3ccc(cc3)C(=O)[O-])(OC(=O)c3ccc(cc3)C(=O)[O-])(O2)([OH2])([OH2])([OH2])[OH2])cc1)([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Multi component self-assembly: supramolecular organic frameworks containing metal-rotaxane subunits (RSOFs).
• Authors of publication: Gong, Han-Yuan; Rambo, Brett M.; Nelson, Cory A.; Cho, Won; Lynch, Vincent M.; Zhu, Xiaoyang; Oh, Moonhyun; Sessler, Jonathan L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1134 - 1137
• a: 11.295 ± 0.002 Å
• b: 17.674 ± 0.004 Å
• c: 24.549 ± 0.005 Å
• α: 90°
• β: 98.66 ± 0.03°
• γ: 90°
• Cell volume: 4844.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No