Information card for entry 1519608

Structure parameters

• Formula: C44 H46 Cl4 N16 Ni2 O21
• Calculated formula: C44 H36 Cl4 N16 Ni2 O21
• SMILES: c1cccc2c3cccc4C(N)=[N]5[N]6=C(c7cccc8c9cccc[n]9[Ni]9%106([n]78)[N](=C(c6cccc(c7cccc[n]%107)[n]96)N)[N]6=C(c7cccc8c9cccc[n]9[Ni]56([n]12)([n]34)[n]78)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.O
• Title of publication: C44H46Cl4N16Ni2O21
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 989
• a: 25.809 ± 0.005 Å
• b: 11.899 ± 0.005 Å
• c: 17.357 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5330 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No