Information card for entry 2108592

Structure parameters

• Formula: C30 H52 Cu N6 O6
• Calculated formula: C30 H52 Cu N6 O6
• SMILES: [Cu]123[NH]4CC[NH]3CN(C[NH]2CC[NH]1CN(C4)CCCC)CCCC.O=C([O-])c1cc2c(cc1)ccc(C(=O)[O-])c2.OC.OC
• Title of publication: Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand
• Authors of publication: Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 11.386 ± 0.002 Å
• b: 14.063 ± 0.003 Å
• c: 21.427 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3430.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes