Information card for entry 1519568

Structure parameters

• Formula: C36 H36 Cu4 N12 O20
• Calculated formula: C36 H28 Cu4 N12 O20
• SMILES: [Cu]12(ON(=O)=O)([OH2])[n]3ccccc3c3[n]1c(ccc3)C1=[N]2[N]2=Cc3ccccc3[O]3[Cu]2(O1)([O]1[Cu]23(OC3=[N]([Cu]4(ON(=O)=O)([OH2])[n]5ccccc5c5[n]4c3ccc5)[N]2=Cc2ccccc12)[OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: C36H36Cu4N12O20
• 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: 976
• a: 6.9577 ± 0.0003 Å
• b: 17.101 ± 0.0007 Å
• c: 17.8604 ± 0.0008 Å
• α: 90°
• β: 97.345 ± 0.002°
• γ: 90°
• Cell volume: 2107.66 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No