Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216293
Preview
Coordinates | 7216293.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H22 N4 O2 |
---|---|
Calculated formula | C20 H22 N4 O2 |
SMILES | N1(C2(c3ccccc3)C(N(C1=O)C)(N(C(=O)N2C)C)c1ccccc1)C |
Title of publication | A unique hydrogen bonding network in the crystal structure of 3a,6a-diphenylglycolurilElectronic Supplementary Information (ESI) available: Crystallographic information for compound 2: Tables 1?6. See http://www.rsc.org/suppdata/ce/b3/b313267f/ |
Authors of publication | Moon, Kwangyul; Chen, Wei-Zhong; Ren, Tong; Kaifer, Angel E. |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 79 |
Pages of publication | 451 |
a | 8.7863 ± 0.0006 Å |
b | 8.9879 ± 0.0006 Å |
c | 12.6434 ± 0.0009 Å |
α | 96.415 ± 0.001° |
β | 90.783 ± 0.001° |
γ | 108.94 ± 0.001° |
Cell volume | 937.16 ± 0.11 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 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 | 0.0644 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1485 |
Weighted residual factors for all reflections included in the refinement | 0.1556 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
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/7216293.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.