Information card for entry 4330605

Structure parameters

• Chemical name: dichlorobis(dimethylformamide)bis{2,7,12-trimethoxy -3,8,13-tris(4-N-oxide-pyridyloxy)-10,15-dihydro -5H-tribenzo[a,d,g]cyclononatriene}copper(II) hydrate
• Formula: C48 H51 Cl2 Cu N5 O16
• Calculated formula: C48 H47 Cl2 Cu N5 O16
• SMILES: [Cu](Cl)(Cl)([O]=n1ccc(C(=O)Oc2c(OC)cc3Cc4c(Cc5c(Cc3c2)cc(OC)c(OC(=O)c2ccn(=O)cc2)c5)cc(OC)c(OC(=O)c2ccn(=O)cc2)c4)cc1)([O]=CN(C)C)[O]=CN(C)C.O.O
• Title of publication: Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
• Authors of publication: James J. Henkelis; Sarah A. Barnett; Lindsay P. Harding; Michaele J. Hardie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10657 - 10674
• a: 12.5748 ± 0.0018 Å
• b: 14.424 ± 0.002 Å
• c: 18.045 ± 0.003 Å
• α: 72.077 ± 0.007°
• β: 71.966 ± 0.006°
• γ: 88.086 ± 0.007°
• Cell volume: 2954.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.1202
• Weighted residual factors for significantly intense reflections: 0.3405
• Weighted residual factors for all reflections included in the refinement: 0.381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No