Information card for entry 2208772

Structure parameters

• Chemical name: Di-μ-acetone-κ^2^O:O-bis[(acetone-κO)aqualithium(I)] di-μ-acetone-κ^2^O:O-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2-)-κ^4^N,N',N'',N''']lithiate(I)}
• Formula: C146 H112 Li8 N32 O12
• Calculated formula: C146 H112 Li8 N32 O12
• SMILES: [Li]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[Li]123[n]4c5=Nc6[n]3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[Li]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[Li]123[n]4c5=Nc6[n]3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[Li]1([OH2])([OH2])[O](=C(C)C)[Li]([OH2])([OH2])[O]1=C(C)C.[Li]1([OH2])([O]=C(C)C)[O](=C(C)C)[Li]([OH2])([O]=C(C)C)[O]1=C(C)C
• Title of publication: Di-μ-acetone-κ^2^<i>O</i>:<i>O</i>-bis[(acetone-κ<i>O</i>)aqualithium(I)] di-μ-acetone-κ^2^<i>O</i>:<i>O</i>-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2{-})-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']lithiate(I)}
• Authors of publication: Grossie, David A.; Feld, William A.; Scanlon, Lawrence; Sandi, Giselle; Wawrzak, Zdzislaw
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m827 - m829
• a: 12.8017 ± 0.0006 Å
• b: 14.3637 ± 0.0007 Å
• c: 17.3859 ± 0.0008 Å
• α: 101.584 ± 0.0009°
• β: 94.1351 ± 0.0009°
• γ: 92.3054 ± 0.0009°
• Cell volume: 3118.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes