Information card for entry 7050830

Structure parameters

• Formula: C17 H28 Cl2 N4 Ni O5
• Calculated formula: C17 H28 Cl2 N4 Ni O5
• SMILES: [Ni]123([n]4c(Cl)cccc4O1)[NH]1CCC[NH]2C(CC(=[N]3CCC1)C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Conformational analysis of complexes of 2,4,4-trimethyl-1,5,9-triazacyclododec-1-ene and its 9-methyl derivative
• Authors of publication: Pérez, José; García, Luis; Guy Orpen, A.; Dolores Santana, M.; Saez, Paloma; García, Gabriel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 726
• a: 13.4121 ± 0.0008 Å
• b: 9.0913 ± 0.0005 Å
• c: 18.3528 ± 0.0012 Å
• α: 90°
• β: 104.904 ± 0.005°
• γ: 90°
• Cell volume: 2162.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No