Information card for entry 1519537

Structure parameters

• Formula: C18 H28 Cl2 N18 Ni O16
• Calculated formula: C18 H28 Cl2 N18 Ni O16
• SMILES: [Ni]123([N](=C(c4ccc(C(N)=NO)n[n]14)N)O)([N](=C(c1ccc(C(N)=NO)n[n]21)N)O)[N](=C(c1ccc(C(N)=NO)n[n]31)N)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: C18H28Cl2N18NiO16
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 985
• a: 11.1391 ± 0.0006 Å
• b: 12.8788 ± 0.0006 Å
• c: 14.1662 ± 0.0006 Å
• α: 63.891 ± 0.003°
• β: 68.4 ± 0.003°
• γ: 74.367 ± 0.003°
• Cell volume: 1682.62 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No