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Information card for entry 7229728
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Coordinates | 7229728.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | no |
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Chemical name | salt of vanadyl phthalocyanine with two N-methyldiazabicyclooctanium cations and iodine anion |
Formula | C46 H46 I N12 O V |
Calculated formula | C46 H46 I N12 O V |
SMILES | [V]123(=O)[n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.N12CC[N+](CC1)(CC2)C.N12CC[N+](CC1)(CC2)C.[I-] |
Title of publication | Salts with titanyl and vanadyl phthalocyanine radical anions. Molecular design and effect of cations on the structure and magnetic and optical properties |
Authors of publication | Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Batov, Mikhail S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N. |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 4 |
Pages of publication | 385 |
a | 12.5922 ± 0.0003 Å |
b | 13.0726 ± 0.0002 Å |
c | 25.407 ± 0.0007 Å |
α | 90° |
β | 91.73 ± 0.002° |
γ | 90° |
Cell volume | 4180.41 ± 0.17 Å3 |
Cell temperature | 129.7 ± 0.7 K |
Ambient diffraction temperature | 129.7 ± 0.7 K |
Number of distinct elements | 6 |
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 | 0.0491 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0788 |
Weighted residual factors for all reflections included in the refinement | 0.0833 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7229728.html
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