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Information card for entry 7229730
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Coordinates | 7229730.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | no |
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Chemical name | salt of titanyl phthalocyanine with tetrahexylammonium cations, o-dichlorobenzene solate |
Formula | C62 H72 Cl2 N9 O Ti |
Calculated formula | C62 H72 Cl2 N9 O Ti |
SMILES | [N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC.[Ti]123(=O)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.Clc1c(Cl)cccc1 |
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 | 23.2181 ± 0.0005 Å |
b | 11.4301 ± 0.0002 Å |
c | 21.4414 ± 0.0004 Å |
α | 90° |
β | 96.059 ± 0.002° |
γ | 90° |
Cell volume | 5658.44 ± 0.19 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0835 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1158 |
Weighted residual factors for all reflections included in the refinement | 0.1282 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7229730.html
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