Information card for entry 1502717

Structure parameters

• Formula: C33 H42 Cl4 Cu2 N6 O13
• Calculated formula: C33 H42 Cl4 Cu2 N6 O13
• SMILES: [Cu]123(Cl)[O]=C(OC)CC[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.
• Authors of publication: Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 36
• Pages of publication: 11942 - 11948
• a: 7.9762 ± 0.0003 Å
• b: 19.5479 ± 0.0007 Å
• c: 26.4798 ± 0.0009 Å
• α: 90°
• β: 93.901 ± 0.001°
• γ: 90°
• Cell volume: 4119.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No