Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229723
Preview
Coordinates | 7229723.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | no |
---|---|
Chemical name | salt of titanyl phthalocyanine with N-mehyldiazabicyclooctanium cation and neutral trypticene molecule |
Formula | C59 H45 N10 O Ti |
Calculated formula | C59 H45 N10 O Ti |
SMILES | O=[Ti]123[n]4c5N=c6c7ccccc7c(=Nc7[n]1c(=Nc1n3c(N=c4c3ccccc53)c3c1cccc3)c1c7cccc1)n26.C[N+]12CCN(CC1)CC2.c1c2c(ccc1)C1c3c(C2c2c1cccc2)cccc3 |
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 | 13.4984 ± 0.0003 Å |
b | 24.7177 ± 0.0005 Å |
c | 13.8468 ± 0.0003 Å |
α | 90° |
β | 98.086 ± 0.002° |
γ | 90° |
Cell volume | 4574.04 ± 0.17 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1328 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.0728 |
Weighted residual factors for all reflections included in the refinement | 0.0814 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.733 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7229723.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.