Information card for entry 2242885

Structure parameters

• Chemical name: <i>trans</i>-Diaqua(3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II) 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)
• Formula: C33 H44 Cu N6 O8
• Calculated formula: C33 H44 Cu N6 O8
• SMILES: C1C[NH]2[Cu]34([OH2])([NH](CN(C[NH]13)C)CC[NH]4CN(C2)C)[OH2].[O-]C(=O)c1c(O)c(c2c(c1)cccc2)Cc1c(O)c(C(=O)[O-])cc2c1cccc2
• Title of publication: Crystal structure of <i>trans</i>-diaqua(3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane)copper(II) pamoate
• Authors of publication: Tsymbal, Liudmyla V.; Andriichuk, Irina L.; Arion, Vladimir B.; Lampeka, Yaroslaw D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 533 - 536
• a: 9.8877 ± 0.0006 Å
• b: 12.1406 ± 0.0007 Å
• c: 14.576 ± 0.0009 Å
• α: 71.594 ± 0.003°
• β: 81.128 ± 0.003°
• γ: 88.249 ± 0.003°
• Cell volume: 1640.06 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes