Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7220959
Preview
Coordinates | 7220959.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H36 N6 |
---|---|
Calculated formula | C50 H36 N6 |
SMILES | c1(nc(c(nc1C#N)N(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C#N)N(Cc1ccc2ccccc2c1)Cc1cc2c(cc1)cccc2 |
Title of publication | The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups |
Authors of publication | Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 30 |
Pages of publication | 5789 |
a | 23.947 ± 0.007 Å |
b | 6.9011 ± 0.0013 Å |
c | 23.64 ± 0.008 Å |
α | 90° |
β | 104.564 ± 0.011° |
γ | 90° |
Cell volume | 3781.2 ± 1.8 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for significantly intense reflections | 0.0619 |
Weighted residual factors for all reflections included in the refinement | 0.1712 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
153099 (current) | 2015-08-08 | cif/ Updating files of 7220955, 7220956, 7220957, 7220958, 7220959 Original log message: Adding full bibliography for 7220955--7220959.cif. |
7220959.cif |
139837 | 2015-07-01 | cif/ Adding structures of 7220955, 7220956, 7220957, 7220958, 7220959 via cif-deposit CGI script. |
7220959.cif |
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.