Information card for entry 1519736

Structure parameters

• Formula: C44 H36 Cl4 N16 O16 Zn2
• Calculated formula: C44 H36 Cl4 N16 O16 Zn2
• SMILES: [Zn]12345[n]6ccccc6c6[n]3c(ccc6)C(N)=[N]4[N]3[Zn]467([n]8ccccc8c8[n]4c(ccc8)C(N)=[N]6[N]1=C(N)c1[n]2c(ccc1)c1[n]5cccc1)[n]1c(C=3N)cccc1c1[n]7cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: C44H36Cl4N16O16Zn2
• 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: 990
• a: 17.648 ± 0.003 Å
• b: 12.6089 ± 0.0018 Å
• c: 22.985 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5114.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No