Information card for entry 4313038

Structure parameters

• Chemical name: (7,16-diacetyl-1,2,3,4,4a,9a,10,11,12,13,13a,18a-dodecahydro- 5,9,14,18-tetraazadibenzo[a,h]cyclotetrdecenato) nickel(II)
• Formula: C24 H34 N4 Ni O2
• Calculated formula: C24 H34 N4 Ni O2
• SMILES: [Ni]123N4C(=C(C=[N]3[C@H]3[C@@H](CCCC3)[N]2=CC(=C(C)N1[C@H]1[C@H]4CCCC1)C(=O)C)C(=O)C)C
• Title of publication: Synthesis and Characterization of Chiral Tetraaza Macrocyclic Nickel(II) and Palladium(II) Complexes
• Authors of publication: Guodong Du; Arkady Ellern; L. Keith Woo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 873 - 877
• a: 9.9537 ± 0.0008 Å
• b: 10.9729 ± 0.0008 Å
• c: 11.8826 ± 0.0009 Å
• α: 67.31 ± 0.001°
• β: 75.226 ± 0.002°
• γ: 68.549 ± 0.001°
• Cell volume: 1104.59 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No