Information card for entry 4338190

Structure parameters

• Formula: C22 H31 Cl Cu N4 O7
• Calculated formula: C22 H31 Cl Cu N4 O7
• SMILES: [Cu]1234Oc5c(C[N]63CC[NH]2CC[N]1(CC[NH]4CC6)Cc1c(O)cccc1)cccc5.Cl(=O)(=O)(=O)[O-].[O]
• Title of publication: Copper(II) and Gallium(III) Complexes of trans-Bis(2-hydroxybenzyl) Cyclen Derivatives: Absence of a Cross-Bridge Proves Surprisingly More Favorable.
• Authors of publication: Esteves, Catarina V.; Madureira, Joana; Lima, Luís M P; Mateus, Pedro; Bento, Isabel; Delgado, Rita
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4371 - 4386
• a: 16.5986 ± 0.0006 Å
• b: 8.9107 ± 0.0003 Å
• c: 16.758 ± 0.0006 Å
• α: 90°
• β: 103.202 ± 0.002°
• γ: 90°
• Cell volume: 2413.09 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No