Information card for entry 2007844

Structure parameters

• Formula: C20 H44 Cl2 Cu N4 O5
• Calculated formula: C20 H44 Cl2 Cu N4 O5
• SMILES: C1[C@@H]([N]23CC[N]41[C@H](C[NH]1CCC[NH](CCC2)[Cu]341Cl)CC(C)C)CC(C)C.[O-]Cl(=O)(=O)=O.O
• Title of publication: A Copper(II) Complex of a Structurally Reinforced Chiral 14-Membered Aza-Macrocycle
• Authors of publication: Kojima, Yoshitane; Seki, Yoshio; Yasuda, Showji; Hirotsu, Ken; Miyake, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1602 - 1604
• a: 8.65 ± 0.004 Å
• b: 14.309 ± 0.006 Å
• c: 11.042 ± 0.003 Å
• α: 90°
• β: 105.83 ± 0.03°
• γ: 90°
• Cell volume: 1314.9 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No