Information card for entry 4310654

Structure parameters

• Formula: C13 H31 Cl Cu N5 O10.5
• Calculated formula: C13 H30 Cl Cu N5 O10.5
• SMILES: [Cu]123([OH2])[NH]4CC(C[NH]1CC[NH]2CC(N(=O)=O)(C[NH]3CC4)C)(C(=O)[O-])C.Cl(=O)(=O)(=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: 34.4254 ± 0.0015 Å
• b: 8.4635 ± 0.0006 Å
• c: 14.1699 ± 0.0012 Å
• α: 90°
• β: 100.494 ± 0.004°
• γ: 90°
• Cell volume: 4059.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No