Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7050920
Preview
Coordinates | 7050920.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-{4-[4-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1, 1-diphenyl-prop-2-yn-1-ol |
---|---|
Formula | C42 H30 N2 O2 |
Calculated formula | C42 H30 N2 O2 |
SMILES | c1(c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1)/N=N/c1c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1 |
Title of publication | Novel chromogenic, guest-sensitive host compounds |
Authors of publication | Scott, Janet; Asami, Masaya; Tanaka, Koichi |
Journal of publication | New Journal of Chemistry |
Year of publication | 2002 |
Journal volume | 26 |
Journal issue | 12 |
Pages of publication | 1822 |
a | 5.8554 ± 0.0002 Å |
b | 9.3045 ± 0.0005 Å |
c | 14.6994 ± 0.0005 Å |
α | 71.827 ± 0.003° |
β | 89.422 ± 0.003° |
γ | 78.702 ± 0.002° |
Cell volume | 745.04 ± 0.06 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0532 |
Residual factor for significantly intense reflections | 0.0415 |
Weighted residual factors for significantly intense reflections | 0.1011 |
Weighted residual factors for all reflections included in the refinement | 0.1092 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/7050920.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.