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Information card for entry 2208772
Preview
Coordinates | 2208772.cif |
---|---|
Structure factors | 2208772.hkl |
Original IUCr paper | HTML |
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)} |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2208772.html
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