Information card for entry 2242990

Structure parameters

• Chemical name: <i>trans</i>-Diaqua(3-benzyl-1,3,5,8,12-pentaazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II) isophthalate monohydrate
• Formula: C24 H39 Cu N5 O7
• Calculated formula: C24 H39 Cu N5 O7
• SMILES: [Cu]123[NH]4CC[NH]1CN(C[NH]2CC[NH]3CCC4)Cc1ccccc1.O=C([O-])c1cccc(c1)C(=O)[O-].O.O.O
• Title of publication: Crystal structures of <i>trans</i>-diaqua(3-<i>R</i>-1,3,5,8,12-pentaazacyclotetradecane)copper(II) isophthalate hydrates (<i>R</i> = benzyl or pyridin-3-ylmethyl)
• Authors of publication: Andriichuk, Irina L.; Tsymbal, Liudmyla V.; Arion, Vladimir B.; Lampeka, Yaroslaw D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1015 - 1019
• a: 7.2625 ± 0.0003 Å
• b: 17.8132 ± 0.0007 Å
• c: 21.1511 ± 0.0009 Å
• α: 90°
• β: 92.159 ± 0.003°
• γ: 90°
• Cell volume: 2734.34 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes