Information card for entry 4337330

Structure parameters

• Common name: data
• Formula: C11 H20 Cl2 Cu N4 O6
• Calculated formula: C11 H20 Cl2 Cu N4 O6
• SMILES: [Cu]123(Cl)[n]4c5C[NH]1CC[NH]2CC[NH]3Cc4c(O)cc5.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Structural, Spectral, and Electrochemical Properties of Nickel(II), Copper(II), and Zinc(II) Complexes Containing 12-Membered Pyridine- and Pyridol-Based Tetra-aza Macrocycles.
• Authors of publication: Lincoln, Kimberly M.; Offutt, Michael E.; Hayden, Travis D.; Saunders, Ryker E.; Green, Kayla N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1406 - 1416
• a: 8.0118 ± 0.001 Å
• b: 9.0865 ± 0.0011 Å
• c: 13.2273 ± 0.0017 Å
• α: 109.532 ± 0.003°
• β: 93.412 ± 0.004°
• γ: 107.352 ± 0.003°
• Cell volume: 852.55 ± 0.19 ų
• Cell temperature: 86 K
• Ambient diffraction temperature: 359.15 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: 0.0453
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No