Information card for entry 7111314

Structure parameters

• Common name: 03202aa
• Formula: C15 H33 Cl N4 Ni O4 S
• Calculated formula: C15 H33 Cl N4 Ni O4 S
• SMILES: [Ni]1234[N]5(CCC[N]1(CC[N]2(CCC[N]3(CC5)C)C)C)CCS4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Efficient preparation of 1,4,8-trimethylcyclam and its conversion into a thioalkyl-pendant pentadentate chelate
• Authors of publication: Halfen, Jason A.; Young, Jr., Victor G.
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2894
• a: 8.3748 ± 0.0015 Å
• b: 14.505 ± 0.003 Å
• c: 8.982 ± 0.0016 Å
• α: 90°
• β: 113.659 ± 0.003°
• γ: 90°
• Cell volume: 999.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No