Information card for entry 4310655

Structure parameters

• Formula: C11 H29 Cl Cu N4 O4
• Calculated formula: C11 H29 Cl Cu N4 O4
• SMILES: [Cu]123(Cl)[NH2]CCC[NH]1CC(C(=O)[O-])(C)C[NH]2CCC[NH2]3.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: 16.4548 ± 0.0012 Å
• b: 9.4028 ± 0.0007 Å
• c: 21.5332 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No