Information card for entry 2243995

Structure parameters

• Chemical name: [<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate
• Formula: C26 H60 Cu N6 O10
• Calculated formula: C26 H60 Cu N6 O10
• SMILES: [C@@H]1(CC(C)(C)[NH]2[Cu]34[N]1(CC[NH]4C(C[C@@H](C)[N]3(CC2)CCC(=O)N)(C)C)CCC(=O)N)C.[O-]C(=O)C.O.O.O=C([O-])C.O.O
• Title of publication: [<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Yasmin, Sabina; Rabi, Saswata; Chakraborty, Avijit; Kwong, Huey Chong; Tiekink, Edward R. T.; Roy, Tapashi Ghosh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1316 - 1322
• a: 8.5733 ± 0.0001 Å
• b: 14.2616 ± 0.0002 Å
• c: 13.9853 ± 0.0001 Å
• α: 90°
• β: 97.525 ± 0.001°
• γ: 90°
• Cell volume: 1695.24 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes