Information card for entry 4310652

Structure parameters

• Formula: C9 H21 Cl2 Co N4 O6
• Calculated formula: C9 H21 Cl2 Co N4 O6
• SMILES: [Co]1234(Cl)OC(=O)C(C[NH]2CC[NH2]1)(C[NH]3CC[NH2]4)C.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: 10.8115 ± 0.0006 Å
• b: 8.6745 ± 0.0005 Å
• c: 16.8259 ± 0.0011 Å
• α: 90°
• β: 98.476 ± 0.003°
• γ: 90°
• Cell volume: 1560.77 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No