Information card for entry 7152102

Structure parameters

• Formula: C53 H54 N10 O13
• Calculated formula: C53 H54 N10 O13
• SMILES: O(C)c1cc2nc(C=NNC(=O)c3c(OCCOCCOc4c(C(=O)NN=Cc5nc(C=NNC(=O)c6c(OCCOCCOc7c(C(=O)NN=C2)cccc7)cccc6)cc(OC)c5)cccc4)cccc3)c1.OC
• Title of publication: Dynamic combinatorial libraries for the recognition of heavy metal ions.
• Authors of publication: Klein, Jörg M; Saggiomo, Vittorio; Reck, Lisa; Lüning, Ulrich; Sanders, Jeremy K. M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 60 - 66
• a: 14.3728 ± 0.0002 Å
• b: 14.5231 ± 0.0002 Å
• c: 14.9321 ± 0.0003 Å
• α: 66.097 ± 0.001°
• β: 62.095 ± 0.001°
• γ: 73.914 ± 0.001°
• Cell volume: 2503.44 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No