Information card for entry 4114791

Structure parameters

• Formula: C96 H48 Cu3 N24 O8 Re2
• Calculated formula: C96 H48 Cu3 N24 O8 Re2
• SMILES: c12=Nc3[n]4c(c5ccccc35)=Nc3n5c(c6ccccc36)N=c3[n]6c(c7ccccc37)N=c(c3c1cccc3)n2[Cu]456O[Re](=O)(=O)=O.[Cu]123n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8[n]1c(N=c4c1c5cccc1)c1ccccc81)n23)cccc7)c1ccccc61.[Cu]123([n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)O[Re](=O)(=O)=O
• Title of publication: Preparation and Structure of (Cu(pc))~3~(ReO~4~)~2~ and Theoretical Investigation of Cu(pc)(ReO~4~), Cu(pc)(ReO~4~)~2~, and (Cu(pc))~3~(ReO~4~)~2~
• Authors of publication: Anna S. Gardberg; Kaiming Deng; Donald E. Ellis; James A. Ibers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5476 - 5480
• a: 12.6202 ± 0.0006 Å
• b: 13.7596 ± 0.0007 Å
• c: 14.0294 ± 0.0007 Å
• α: 64.6376 ± 0.0009°
• β: 64.257 ± 0.0009°
• γ: 66.0549 ± 0.0009°
• Cell volume: 1909.22 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No