Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505915
Preview
Coordinates | 4505915.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,2'-dihydroxybenzophenone, 4,13-diaza-18-crown-6 |
---|---|
Formula | C38 H46 N2 O10 |
Calculated formula | C38 H46 N2 O10 |
SMILES | c1(c(cccc1)O)C(=O)c1c(O)cccc1.N1CCOCCOCCNCCOCCOCC1.c1(c(cccc1)O)C(=O)c1c(O)cccc1 |
Title of publication | Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies |
Authors of publication | Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 5 |
Pages of publication | 2277 |
a | 8.1924 ± 0.0003 Å |
b | 10.0165 ± 0.0003 Å |
c | 11.7164 ± 0.0005 Å |
α | 106.969 ± 0.002° |
β | 94.936 ± 0.002° |
γ | 90.313 ± 0.002° |
Cell volume | 915.7 ± 0.06 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0818 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.7107 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/4505915.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.