Information card for entry 4310657

Structure parameters

• Formula: C13 H27 Cl2 Cu N5 O12
• Calculated formula: C13 H27 Cl2 Cu N5 O12
• SMILES: [Cu]123[N]4=C(O)[C@](C[NH]1CC[NH]2C[C@@](N(=O)=O)(C[NH]3CC4)C)(CO)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]123[N]4=C(O)[C@@](C[NH]1CC[NH]2C[C@](N(=O)=O)(C[NH]3CC4)C)(CO)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Functionalized Macrocycles from Functionalized Tetra-Amines: Pendent-Arm Macrocycles Derived from Dichloropivalic Acid
• Authors of publication: Paul V. Bernhardt; Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1681 - 1688
• a: 8.2116 ± 0.0003 Å
• b: 20.1409 ± 0.0011 Å
• c: 13.2167 ± 0.0006 Å
• α: 90°
• β: 99.051 ± 0.003°
• γ: 90°
• Cell volume: 2158.68 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No